MMsINC Database Search


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MMsINC code: MMs02648262

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

O1c2c(cccc2)C(Nc2ccccc2N)=C(N)C1=O

InChI:

InChI=1/C15H13N3O2/c16-10-6-2-3-7-11(10)18-14-9-5-1-4-8-12(9)20-15(19)13(14)17/h1-8,18H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.531 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -3.90514	SlogP: 1.9272	Reactive groups: 0

Topological Properties
Globularity: 0.17385	Sterimol/B1: 2.40652	Sterimol/B2: 2.58174	Sterimol/B3: 5.06003
Sterimol/B4: 7.95145	Sterimol/L: 12.422

Surface and Volume Properties
Accessible surface: 463.016	Positive charged surface: 275.718	Negative charged surface: 187.298	Volume: 245
Hydrophobic surface: 292.348	Hydrophilic surface: 170.668

Pharmacophoric Properties
Hydrogen bond donors: 3	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.