MMsINC Database Search


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MMsINC code: MMs00836638

Type: Neutral
Formula: C₁₁H₉N₃O

SMILES:

O=C1NC=Nc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C11H9N3O/c1-6-2-3-8-7(4-6)9-10(14-8)11(15)13-5-12-9/h2-5,14H,1H3,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.417 kcal/mol

Physical Properties
Molecular Weight: 199.213 g/mol	logS: -3.00447	SlogP: 1.87952	Reactive groups: 0

Topological Properties
Globularity: 0.00773217	Sterimol/B1: 2.10371	Sterimol/B2: 2.51223	Sterimol/B3: 2.98007
Sterimol/B4: 5.54581	Sterimol/L: 12.3448

Surface and Volume Properties
Accessible surface: 390.643	Positive charged surface: 238.083	Negative charged surface: 146.931	Volume: 183.375
Hydrophobic surface: 236.975	Hydrophilic surface: 153.668

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.