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MMsINC code: MMs03963951

Type: Neutral
Formula: C₁₂H₁₉N₃O

SMILES:

O=C(NCCc1nc[nH]c1)CC1CCCC1

InChI:

InChI=1/C12H19N3O/c16-12(7-10-3-1-2-4-10)14-6-5-11-8-13-9-15-11/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)=20.27 kcal/mol

Physical Properties
Molecular Weight: 221.304 g/mol	logS: -2.51759	SlogP: 1.64867	Reactive groups: 0

Topological Properties
Globularity: 0.0317438	Sterimol/B1: 2.65663	Sterimol/B2: 2.85517	Sterimol/B3: 3.48569
Sterimol/B4: 4.54338	Sterimol/L: 16.2207

Surface and Volume Properties
Accessible surface: 482.261	Positive charged surface: 388.504	Negative charged surface: 93.7569	Volume: 229.875
Hydrophobic surface: 375.168	Hydrophilic surface: 107.093

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

MMs03963952
VITASM-ZINC04741493