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ASINEX-ZINC00845689

MMsINC code: MMs00189870

Type: Neutral
Formula: C₁₉H₁₈N₄O₄

SMILES:

O=C1NC(C(C(=O)Nc2ccc(cc2)C)=C(N1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H18N4O4/c1-11-3-7-14(8-4-11)21-18(24)16-12(2)20-19(25)22-17(16)13-5-9-15(10-6-13)23(26)27/h3-10,17H,1-2H3,(H,21,24)(H2,20,22,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1264 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.377 g/mol	logS: -5.36997	SlogP: 3.26532	Reactive groups: 0

Topological Properties
Globularity: 0.141019	Sterimol/B1: 3.71596	Sterimol/B2: 4.05071	Sterimol/B3: 5.98455
Sterimol/B4: 6.99168	Sterimol/L: 15.1485

Surface and Volume Properties
Accessible surface: 597.865	Positive charged surface: 304.046	Negative charged surface: 293.819	Volume: 330.625
Hydrophobic surface: 399.135	Hydrophilic surface: 198.73

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.