MMsINC Database Search


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MMsINC code: MMs02663017

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(Nc1nc(ccn1)C)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7635 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -3.64678	SlogP: 2.34574	Reactive groups: 0

Topological Properties
Globularity: 0.00675977	Sterimol/B1: 2.10491	Sterimol/B2: 2.51236	Sterimol/B3: 3.41083
Sterimol/B4: 5.69726	Sterimol/L: 15.3794

Surface and Volume Properties
Accessible surface: 466.144	Positive charged surface: 295.022	Negative charged surface: 171.122	Volume: 224.625
Hydrophobic surface: 394.218	Hydrophilic surface: 71.926

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.