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MMsINC code: MMs03826360

Type: Neutral
Formula: C₁₂H₁₉N₃O

SMILES:

O=C(NCCc1[nH]cnc1)C1CCCCC1

InChI:

InChI=1/C12H19N3O/c16-12(10-4-2-1-3-5-10)14-7-6-11-8-13-9-15-11/h8-10H,1-7H2,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3459 kcal/mol

Physical Properties
Molecular Weight: 221.304 g/mol	logS: -2.20414	SlogP: 1.64867	Reactive groups: 0

Topological Properties
Globularity: 0.0523013	Sterimol/B1: 2.2379	Sterimol/B2: 3.11834	Sterimol/B3: 4.14587
Sterimol/B4: 4.62857	Sterimol/L: 15.8601

Surface and Volume Properties
Accessible surface: 470.115	Positive charged surface: 384.168	Negative charged surface: 85.9473	Volume: 228.125
Hydrophobic surface: 382.912	Hydrophilic surface: 87.203

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

MMs03826361
PUBCHEM-ZINC06622442