MMsINC Database Search


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MMsINC code: MMs02097405

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O(C)c1ccnc(Nc2cc(ccc2)C)c1C#N

InChI:

InChI=1/C14H13N3O/c1-10-4-3-5-11(8-10)17-14-12(9-15)13(18-2)6-7-16-14/h3-8H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0499 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -2.93355	SlogP: 3.0139	Reactive groups: 0

Topological Properties
Globularity: 0.032768	Sterimol/B1: 2.12297	Sterimol/B2: 2.45477	Sterimol/B3: 3.3549
Sterimol/B4: 7.51713	Sterimol/L: 14.6019

Surface and Volume Properties
Accessible surface: 470.36	Positive charged surface: 314.481	Negative charged surface: 155.878	Volume: 237.125
Hydrophobic surface: 373.346	Hydrophilic surface: 97.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.