MMsINC Database Search


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MMsINC code: MMs00305101

Type: Neutral
Formula: C₁₅H₁₂N₄O₂

SMILES:

O=[N+]([O-])c1ccccc1N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H12N4O2/c20-19(21)15-8-4-3-7-14(15)18-17-10-11-9-16-13-6-2-1-5-12(11)13/h1-10,16,18H/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.429 kcal/mol

Physical Properties
Molecular Weight: 280.287 g/mol	logS: -4.08704	SlogP: 3.5221	Reactive groups: 0

Topological Properties
Globularity: 0.00263967	Sterimol/B1: 2.3477	Sterimol/B2: 2.48215	Sterimol/B3: 2.56164
Sterimol/B4: 7.21366	Sterimol/L: 14.6885

Surface and Volume Properties
Accessible surface: 505.296	Positive charged surface: 234.675	Negative charged surface: 264.168	Volume: 258.625
Hydrophobic surface: 343.611	Hydrophilic surface: 161.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.