MMsINC Database Search


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MMsINC code: MMs00459193

Type: Neutral
Formula: C₁₈H₁₄N₄O₃

SMILES:

O=C1N(c2c(-c3n(nc(c13)C)-c1ccc([N+](=O)[O-])cc1)cccc2)C

InChI:

InChI=1/C18H14N4O3/c1-11-16-17(14-5-3-4-6-15(14)20(2)18(16)23)21(19-11)12-7-9-13(10-8-12)22(24)25/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.844 kcal/mol

Physical Properties
Molecular Weight: 334.335 g/mol	logS: -5.25609	SlogP: 3.34592	Reactive groups: 0

Topological Properties
Globularity: 0.0458593	Sterimol/B1: 2.23785	Sterimol/B2: 2.9252	Sterimol/B3: 3.28911
Sterimol/B4: 10.1454	Sterimol/L: 15.1994

Surface and Volume Properties
Accessible surface: 541.223	Positive charged surface: 284.661	Negative charged surface: 256.562	Volume: 300.625
Hydrophobic surface: 410.581	Hydrophilic surface: 130.642

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

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.