MMsINC Database Search


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MMsINC code: MMs01932092

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

o1c2c(nc(nc2N(C)C)C)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1713 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -3.77951	SlogP: 2.75042	Reactive groups: 0

Topological Properties
Globularity: 0.0315636	Sterimol/B1: 2.29503	Sterimol/B2: 2.89735	Sterimol/B3: 2.94395
Sterimol/B4: 8.12971	Sterimol/L: 12.6122

Surface and Volume Properties
Accessible surface: 450.179	Positive charged surface: 324.622	Negative charged surface: 119.471	Volume: 222.75
Hydrophobic surface: 406.549	Hydrophilic surface: 43.63

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.