MMsINC Database Search


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MMsINC code: MMs00090087

Type: Neutral
Formula: C₁₀H₉N₃O

SMILES:

O=C1N(c2n(C1)c1c(n2)cccc1)C

InChI:

InChI=1/C10H9N3O/c1-12-9(14)6-13-8-5-3-2-4-7(8)11-10(12)13/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3119 kcal/mol

Physical Properties
Molecular Weight: 187.202 g/mol	logS: -2.54527	SlogP: 1.2791	Reactive groups: 0

Topological Properties
Globularity: 0.0186987	Sterimol/B1: 2.37992	Sterimol/B2: 2.51309	Sterimol/B3: 2.82961
Sterimol/B4: 5.19455	Sterimol/L: 11.7415

Surface and Volume Properties
Accessible surface: 378.618	Positive charged surface: 248.736	Negative charged surface: 129.883	Volume: 175.75
Hydrophobic surface: 296.218	Hydrophilic surface: 82.4

Pharmacophoric Properties
Hydrogen bond donors: 0	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.