MMsINC Database Search


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MMsINC code: MMs00829002

Type: Neutral
Formula: C₁₈H₁₄N₄O₃

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C18H14N4O3/c1-11-3-5-15-16(7-11)21-18(20-15)13(10-19)8-12-9-14(22(23)24)4-6-17(12)25-2/h3-9H,1-2H3,(H,20,21)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.992 kcal/mol

Physical Properties
Molecular Weight: 334.335 g/mol	logS: -5.58517	SlogP: 3.8523	Reactive groups: 0

Topological Properties
Globularity: 0.15424	Sterimol/B1: 2.9339	Sterimol/B2: 3.01329	Sterimol/B3: 5.84311
Sterimol/B4: 9.29241	Sterimol/L: 13.9028

Surface and Volume Properties
Accessible surface: 557.152	Positive charged surface: 309.632	Negative charged surface: 247.52	Volume: 305.5
Hydrophobic surface: 385.165	Hydrophilic surface: 171.987

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.