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MMsINC code: MMs01374181

Type: Neutral
Formula: C₁₃H₁₈N₄

SMILES:

n12c(nc(C)c1CN1CCNCC1)C=CC=C2

InChI:

InChI=1/C13H18N4/c1-11-12(10-16-8-5-14-6-9-16)17-7-3-2-4-13(17)15-11/h2-4,7,14H,5-6,8-10H2,1H3


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3331 kcal/mol

Physical Properties
Molecular Weight: 230.315 g/mol	logS: -0.86926	SlogP: 1.36062	Reactive groups: 0

Topological Properties
Globularity: 0.13353	Sterimol/B1: 2.31267	Sterimol/B2: 3.09002	Sterimol/B3: 3.93245
Sterimol/B4: 7.80446	Sterimol/L: 12.7909

Surface and Volume Properties
Accessible surface: 454.619	Positive charged surface: 333.778	Negative charged surface: 120.841	Volume: 237.5
Hydrophobic surface: 394.675	Hydrophilic surface: 59.944

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

MMs01374184
ENAMINE-ZINC03327253