MMsINC Database Search


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MMsINC code: MMs00911177

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O=C(Nc1ccccc1C)c1[nH]nc(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5988 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -2.41769	SlogP: 2.27884	Reactive groups: 0

Topological Properties
Globularity: 0.0165594	Sterimol/B1: 1.969	Sterimol/B2: 2.33318	Sterimol/B3: 2.67558
Sterimol/B4: 6.72696	Sterimol/L: 14.5368

Surface and Volume Properties
Accessible surface: 442.574	Positive charged surface: 256.613	Negative charged surface: 185.961	Volume: 212.125
Hydrophobic surface: 353.4	Hydrophilic surface: 89.174

Pharmacophoric Properties
Hydrogen bond donors: 3	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.