MMsINC Database Search


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MMsINC code: MMs02617980

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

O=C1NN=C(c2c1cccc2)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H13N3O/c21-17-14-7-2-1-6-13(14)16(19-20-17)9-11-10-18-15-8-4-3-5-12(11)15/h1-8,10,18H,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0019 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -4.31072	SlogP: 2.85807	Reactive groups: 0

Topological Properties
Globularity: 0.144132	Sterimol/B1: 2.40966	Sterimol/B2: 3.5327	Sterimol/B3: 4.84738
Sterimol/B4: 6.13263	Sterimol/L: 14.6681

Surface and Volume Properties
Accessible surface: 499.245	Positive charged surface: 282.396	Negative charged surface: 212.867	Volume: 262.125
Hydrophobic surface: 365.66	Hydrophilic surface: 133.585

Pharmacophoric Properties
Hydrogen bond donors: 2	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.