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MMsINC code: MMs00055661

Type: Neutral
Formula: C₁₀H₁₇N₃+2

SMILES:

[NH2+]1CCCN(CC1)c1cc[nH+]cc1

InChI:

InChI=1/C10H15N3/c1-4-11-7-9-13(8-1)10-2-5-12-6-3-10/h2-3,5-6,11H,1,4,7-9H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8837 kcal/mol

Physical Properties
Molecular Weight: 179.267 g/mol	logS: -0.12292	SlogP: -0.7258	Reactive groups: 0

Topological Properties
Globularity: 0.0889717	Sterimol/B1: 2.90313	Sterimol/B2: 2.97519	Sterimol/B3: 3.58312
Sterimol/B4: 4.9422	Sterimol/L: 11.9143

Surface and Volume Properties
Accessible surface: 392.539	Positive charged surface: 357.393	Negative charged surface: 35.1456	Volume: 194.625
Hydrophobic surface: 250.843	Hydrophilic surface: 141.696

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00055662
APOLLO-ZINC02586031