MMsINC Database Search


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MMsINC code: MMs02825236

Type: Neutral
Formula: C₉H₉N₃O

SMILES:

O=C1N(C=Nc2c1cccc2)CN

InChI:

InChI=1/C9H9N3O/c10-5-12-6-11-8-4-2-1-3-7(8)9(12)13/h1-4,6H,5,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.16595 kcal/mol

Physical Properties
Molecular Weight: 175.191 g/mol	logS: -1.3786	SlogP: 0.7184	Reactive groups: 0

Topological Properties
Globularity: 0.0388999	Sterimol/B1: 2.53146	Sterimol/B2: 2.88608	Sterimol/B3: 2.90609
Sterimol/B4: 4.84442	Sterimol/L: 11.8097

Surface and Volume Properties
Accessible surface: 360.591	Positive charged surface: 235.34	Negative charged surface: 125.251	Volume: 164.125
Hydrophobic surface: 219.154	Hydrophilic surface: 141.437

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.