MMsINC Database Search


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MMsINC code: MMs01301025

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O=C(Nc1n(nc(c1)C)CCC#N)c1ccc(cc1)C

InChI:

InChI=1/C15H16N4O/c1-11-4-6-13(7-5-11)15(20)17-14-10-12(2)18-19(14)9-3-8-16/h4-7,10H,3,9H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5131 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -3.04278	SlogP: 2.93232	Reactive groups: 0

Topological Properties
Globularity: 0.0239031	Sterimol/B1: 2.72704	Sterimol/B2: 2.80771	Sterimol/B3: 5.15904
Sterimol/B4: 6.89024	Sterimol/L: 15.2697

Surface and Volume Properties
Accessible surface: 536.113	Positive charged surface: 316.401	Negative charged surface: 219.712	Volume: 269.625
Hydrophobic surface: 411.517	Hydrophilic surface: 124.596

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.