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MMsINC code: MMs02337911

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O=C1Nc2c(cc(N)cc2N)-c2c1cccc2

InChI:

InChI=1/C13H11N3O/c14-7-5-10-8-3-1-2-4-9(8)13(17)16-12(10)11(15)6-7/h1-6H,14-15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2895 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -3.57751	SlogP: 2.0837	Reactive groups: 0

Topological Properties
Globularity: 1.12432e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09834	Sterimol/B3: 3.1074
Sterimol/B4: 6.51462	Sterimol/L: 12.1476

Surface and Volume Properties
Accessible surface: 408.96	Positive charged surface: 238.837	Negative charged surface: 159.052	Volume: 210.375
Hydrophobic surface: 235.944	Hydrophilic surface: 173.016

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.