MMsINC Database Search


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MMsINC code: MMs02211740

Type: Neutral
Formula: C₁₆H₁₂N₄O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1cc(ccc1)-c1nc[nH]c1

InChI:

InChI=1/C16H12N4O3/c21-16-5-4-14(20(22)23)7-12(16)8-18-13-3-1-2-11(6-13)15-9-17-10-19-15/h1-10,21H,(H,17,19)/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0856 kcal/mol

Physical Properties
Molecular Weight: 308.297 g/mol	logS: -4.7373	SlogP: 3.4411	Reactive groups: 0

Topological Properties
Globularity: 0.0290053	Sterimol/B1: 2.36143	Sterimol/B2: 2.53905	Sterimol/B3: 4.2075
Sterimol/B4: 7.16028	Sterimol/L: 17.8696

Surface and Volume Properties
Accessible surface: 537.259	Positive charged surface: 296.671	Negative charged surface: 240.588	Volume: 276.125
Hydrophobic surface: 342.121	Hydrophilic surface: 195.138

Pharmacophoric Properties
Hydrogen bond donors: 3	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.