MMsINC Database Search


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MMsINC code: MMs02144893

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O=C(Nc1n(nc(c1)C)C)c1ccccc1

InChI:

InChI=1/C12H13N3O/c1-9-8-11(15(2)14-9)13-12(16)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.068 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -2.30957	SlogP: 2.34002	Reactive groups: 0

Topological Properties
Globularity: 0.0096143	Sterimol/B1: 2.38356	Sterimol/B2: 2.51188	Sterimol/B3: 2.512
Sterimol/B4: 6.3751	Sterimol/L: 14.4607

Surface and Volume Properties
Accessible surface: 446.791	Positive charged surface: 270.589	Negative charged surface: 176.202	Volume: 214.125
Hydrophobic surface: 396.383	Hydrophilic surface: 50.408

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.