MMsINC Database Search


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MMsINC code: MMs02097401

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O(C)c1ccnc(Nc2ccc(cc2)C)c1C#N

InChI:

InChI=1/C14H13N3O/c1-10-3-5-11(6-4-10)17-14-12(9-15)13(18-2)7-8-16-14/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)=67.6964 kcal/mol

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

Topological Properties
Globularity: 0.0252033	Sterimol/B1: 2.61155	Sterimol/B2: 2.78951	Sterimol/B3: 3.32507
Sterimol/B4: 6.2294	Sterimol/L: 15.5396

Surface and Volume Properties
Accessible surface: 468.867	Positive charged surface: 313.491	Negative charged surface: 155.376	Volume: 238.125
Hydrophobic surface: 373.606	Hydrophilic surface: 95.261

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.