MMsINC Database Search


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MMsINC code: MMs01032354

Type: Neutral
Formula: C₁₅H₁₆N₄O₂

SMILES:

O=C1N(C2CCCCC2)C(=O)N(c2ncccc12)CC#N

InChI:

InChI=1/C15H16N4O2/c16-8-10-18-13-12(7-4-9-17-13)14(20)19(15(18)21)11-5-2-1-3-6-11/h4,7,9,11H,1-3,5-6,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8911 kcal/mol

Physical Properties
Molecular Weight: 284.319 g/mol	logS: -2.62755	SlogP: 2.32008	Reactive groups: 0

Topological Properties
Globularity: 0.104583	Sterimol/B1: 2.4395	Sterimol/B2: 3.65931	Sterimol/B3: 3.80473
Sterimol/B4: 7.86931	Sterimol/L: 13.9639

Surface and Volume Properties
Accessible surface: 491.676	Positive charged surface: 337.384	Negative charged surface: 154.293	Volume: 264.625
Hydrophobic surface: 352.777	Hydrophilic surface: 138.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.