MMsINC Database Search


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MMsINC code: MMs01724839

Type: Neutral
Formula: C₁₀H₉N₃O

SMILES:

Oc1ncc(cc1N)-c1ccncc1

InChI:

InChI=1/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.68 kcal/mol

Physical Properties
Molecular Weight: 187.202 g/mol	logS: -0.96517	SlogP: 1.4314	Reactive groups: 0

Topological Properties
Globularity: 0.00350393	Sterimol/B1: 2.17643	Sterimol/B2: 2.20092	Sterimol/B3: 2.82325
Sterimol/B4: 5.05034	Sterimol/L: 11.7914

Surface and Volume Properties
Accessible surface: 368.955	Positive charged surface: 251.52	Negative charged surface: 106.364	Volume: 176.5
Hydrophobic surface: 222.182	Hydrophilic surface: 146.773

Pharmacophoric Properties
Hydrogen bond donors: 2	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.