MMsINC Database Search


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MMsINC code: MMs02263619

Type: Neutral
Formula: C₁₁H₉N₃O

SMILES:

O1Cc2c(nc(nc2)N)-c2c1cccc2

InChI:

InChI=1/C11H9N3O/c12-11-13-5-7-6-15-9-4-2-1-3-8(9)10(7)14-11/h1-5H,6H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5175 kcal/mol

Physical Properties
Molecular Weight: 199.213 g/mol	logS: -3.17832	SlogP: 1.8846	Reactive groups: 0

Topological Properties
Globularity: 0.0164573	Sterimol/B1: 2.46152	Sterimol/B2: 2.52898	Sterimol/B3: 2.56077
Sterimol/B4: 6.48685	Sterimol/L: 12.1075

Surface and Volume Properties
Accessible surface: 387.534	Positive charged surface: 259.765	Negative charged surface: 123.047	Volume: 185.125
Hydrophobic surface: 251.635	Hydrophilic surface: 135.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.