MMsINC Database Search


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MMsINC code: MMs02145146

Type: Neutral
Formula: C₁₇H₁₄N₆O

SMILES:

O=C(Nc1cc2c([nH]nc2)cc1)c1nn(nc1C)-c1ccccc1

InChI:

InChI=1/C17H14N6O/c1-11-16(22-23(21-11)14-5-3-2-4-6-14)17(24)19-13-7-8-15-12(9-13)10-18-20-15/h2-10H,1H3,(H,18,20)(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2337 kcal/mol

Physical Properties
Molecular Weight: 318.34 g/mol	logS: -3.77807	SlogP: 2.70432	Reactive groups: 0

Topological Properties
Globularity: 0.0187186	Sterimol/B1: 2.12906	Sterimol/B2: 2.3241	Sterimol/B3: 3.66512
Sterimol/B4: 8.36646	Sterimol/L: 17.8041

Surface and Volume Properties
Accessible surface: 567.56	Positive charged surface: 329	Negative charged surface: 233.687	Volume: 293.5
Hydrophobic surface: 445.915	Hydrophilic surface: 121.645

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.