MMsINC Database Search


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MMsINC code: MMs00505541

Type: Neutral
Formula: C₁₅H₁₈N₄O₃

SMILES:

O(C(=O)c1c(C)c([nH]c1C)NC(=O)Nc1ncccc1)CC

InChI:

InChI=1/C15H18N4O3/c1-4-22-14(20)12-9(2)13(17-10(12)3)19-15(21)18-11-7-5-6-8-16-11/h5-8,17H,4H2,1-3H3,(H2,16,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1831 kcal/mol

Physical Properties
Molecular Weight: 302.334 g/mol	logS: -2.24245	SlogP: 2.84724	Reactive groups: 0

Topological Properties
Globularity: 0.0323131	Sterimol/B1: 2.04494	Sterimol/B2: 4.31607	Sterimol/B3: 4.98653
Sterimol/B4: 5.10892	Sterimol/L: 18.607

Surface and Volume Properties
Accessible surface: 581.876	Positive charged surface: 381.698	Negative charged surface: 200.178	Volume: 287.625
Hydrophobic surface: 435.469	Hydrophilic surface: 146.407

Pharmacophoric Properties
Hydrogen bond donors: 3	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.