MMsINC Database Search


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MMsINC code: MMs01014614

Type: Neutral
Formula: C₁₂H₁₁N₃O₂

SMILES:

O1CCN(c2c1cccc2)C(=O)n1ccnc1

InChI:

InChI=1/C12H11N3O2/c16-12(14-6-5-13-9-14)15-7-8-17-11-4-2-1-3-10(11)15/h1-6,9H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.061 kcal/mol

Physical Properties
Molecular Weight: 229.239 g/mol	logS: -2.02873	SlogP: 1.7502	Reactive groups: 0

Topological Properties
Globularity: 0.0358214	Sterimol/B1: 2.52301	Sterimol/B2: 2.58155	Sterimol/B3: 3.27352
Sterimol/B4: 6.82755	Sterimol/L: 13.4919

Surface and Volume Properties
Accessible surface: 409.849	Positive charged surface: 270.595	Negative charged surface: 139.254	Volume: 208.125
Hydrophobic surface: 331.302	Hydrophilic surface: 78.547

Pharmacophoric Properties
Hydrogen bond donors: 0	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.