MMsINC Database Search


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MMsINC code: MMs02676733

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C1c2c(n(nc2C)C)N(c2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3197 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.51816	SlogP: 2.40002	Reactive groups: 0

Topological Properties
Globularity: 0.0296229	Sterimol/B1: 2.21037	Sterimol/B2: 2.69454	Sterimol/B3: 2.71244
Sterimol/B4: 7.07601	Sterimol/L: 11.7571

Surface and Volume Properties
Accessible surface: 421.997	Positive charged surface: 275.044	Negative charged surface: 146.953	Volume: 219.75
Hydrophobic surface: 371.524	Hydrophilic surface: 50.473

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.