MMsINC Database Search


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MMsINC code: MMs02663045

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(Nc1nc(ccn1)C)c1ccc(cc1)C

InChI:

InChI=1/C13H13N3O/c1-9-3-5-11(6-4-9)12(17)16-13-14-8-7-10(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)=30.9399 kcal/mol

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

Topological Properties
Globularity: 0.00643677	Sterimol/B1: 2.51228	Sterimol/B2: 2.514	Sterimol/B3: 3.3069
Sterimol/B4: 4.98871	Sterimol/L: 15.5375

Surface and Volume Properties
Accessible surface: 465.364	Positive charged surface: 294.501	Negative charged surface: 170.862	Volume: 225.75
Hydrophobic surface: 392.555	Hydrophilic surface: 72.809

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.