MMsINC Database Search


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MMsINC code: MMs02130159

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C1NC(=NC(CCC)=C1C(C)C)c1ncccc1

InChI:

InChI=1/C15H19N3O/c1-4-7-11-13(10(2)3)15(19)18-14(17-11)12-8-5-6-9-16-12/h5-6,8-10H,4,7H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1375 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -3.39982	SlogP: 2.6682	Reactive groups: 0

Topological Properties
Globularity: 0.0719874	Sterimol/B1: 2.18941	Sterimol/B2: 3.18955	Sterimol/B3: 3.977
Sterimol/B4: 8.19134	Sterimol/L: 13.8964

Surface and Volume Properties
Accessible surface: 496.456	Positive charged surface: 340.622	Negative charged surface: 155.834	Volume: 261.875
Hydrophobic surface: 361.348	Hydrophilic surface: 135.108

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.