MMsINC Database Search


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MMsINC code: MMs02676094

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C(n1ccnc1)Nc1c(cccc1C)CC

InChI:

InChI=1/C13H15N3O/c1-3-11-6-4-5-10(2)12(11)15-13(17)16-8-7-14-9-16/h4-9H,3H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3805 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -2.77166	SlogP: 2.83409	Reactive groups: 0

Topological Properties
Globularity: 0.119646	Sterimol/B1: 2.48608	Sterimol/B2: 2.85951	Sterimol/B3: 4.24188
Sterimol/B4: 7.89636	Sterimol/L: 13.4567

Surface and Volume Properties
Accessible surface: 446.507	Positive charged surface: 283.472	Negative charged surface: 163.035	Volume: 231.625
Hydrophobic surface: 363.038	Hydrophilic surface: 83.469

Pharmacophoric Properties
Hydrogen bond donors: 1	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.