MMsINC Database Search


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MMsINC code: MMs02549169

Type: Neutral
Formula: C₁₀H₁₉N₃

SMILES:

n1ccn(CCCC)c1CNCC

InChI:

InChI=1/C10H19N3/c1-3-5-7-13-8-6-12-10(13)9-11-4-2/h6,8,11H,3-5,7,9H2,1-2H3


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.89234 kcal/mol

Physical Properties
Molecular Weight: 181.283 g/mol	logS: -0.82684	SlogP: 2.3255	Reactive groups: 0

Topological Properties
Globularity: 0.113079	Sterimol/B1: 2.35577	Sterimol/B2: 2.92725	Sterimol/B3: 3.78295
Sterimol/B4: 8.17323	Sterimol/L: 12.4827

Surface and Volume Properties
Accessible surface: 440.778	Positive charged surface: 345.918	Negative charged surface: 94.8594	Volume: 207
Hydrophobic surface: 340.549	Hydrophilic surface: 100.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02549170
OAKWOOD-ZINC04243946