MMsINC Database Search


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MMsINC code: MMs00376613

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1cc(nc(N)c1C#N)C

InChI:

InChI=1/C14H13N3O/c1-9-7-12(13(8-15)14(16)17-9)10-3-5-11(18-2)6-4-10/h3-7H,1-2H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8393 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -3.29996	SlogP: 2.5195	Reactive groups: 0

Topological Properties
Globularity: 0.0493727	Sterimol/B1: 2.22807	Sterimol/B2: 2.40192	Sterimol/B3: 3.68641
Sterimol/B4: 7.28255	Sterimol/L: 14.4092

Surface and Volume Properties
Accessible surface: 469.419	Positive charged surface: 307.675	Negative charged surface: 157.184	Volume: 236.125
Hydrophobic surface: 322.314	Hydrophilic surface: 147.105

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.