MMsINC Database Search


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MMsINC code: MMs00124202

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(Nc1nc(cc(c1)C)C)c1ccncc1

InChI:

InChI=1/C13H13N3O/c1-9-7-10(2)15-12(8-9)16-13(17)11-3-5-14-6-4-11/h3-8H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4107 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -1.93716	SlogP: 2.34574	Reactive groups: 0

Topological Properties
Globularity: 0.0091316	Sterimol/B1: 2.36444	Sterimol/B2: 2.52458	Sterimol/B3: 2.60502
Sterimol/B4: 6.94466	Sterimol/L: 13.961

Surface and Volume Properties
Accessible surface: 463.05	Positive charged surface: 310.743	Negative charged surface: 152.307	Volume: 226.625
Hydrophobic surface: 394.589	Hydrophilic surface: 68.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.