MMsINC Database Search


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MMsINC code: MMs00481064

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C1N(c2c(-c3n(nc(c13)C)C)cccc2)C

InChI:

InChI=1/C13H13N3O/c1-8-11-12(16(3)14-8)9-6-4-5-7-10(9)15(2)13(11)17/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.782 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.642	SlogP: 2.34472	Reactive groups: 0

Topological Properties
Globularity: 0.0250113	Sterimol/B1: 2.50609	Sterimol/B2: 2.51221	Sterimol/B3: 4.06557
Sterimol/B4: 6.34646	Sterimol/L: 12.3455

Surface and Volume Properties
Accessible surface: 425.359	Positive charged surface: 288.361	Negative charged surface: 136.997	Volume: 221.25
Hydrophobic surface: 368.714	Hydrophilic surface: 56.645

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.