MMsINC Database Search


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MMsINC code: MMs00088601

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

O=C(Nc1ccc(cc1)C)c1nccnc1

InChI:

InChI=1/C12H11N3O/c1-9-2-4-10(5-3-9)15-12(16)11-8-13-6-7-14-11/h2-8H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5334 kcal/mol

Physical Properties
Molecular Weight: 213.24 g/mol	logS: -1.46543	SlogP: 2.03732	Reactive groups: 0

Topological Properties
Globularity: 0.0166554	Sterimol/B1: 2.47208	Sterimol/B2: 2.59588	Sterimol/B3: 3.49842
Sterimol/B4: 4.09721	Sterimol/L: 15.1088

Surface and Volume Properties
Accessible surface: 434.541	Positive charged surface: 298.563	Negative charged surface: 135.978	Volume: 207
Hydrophobic surface: 357.235	Hydrophilic surface: 77.306

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.