MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03885113

Type: Ionized
Formula: C₁₀H₁₉N₃+2

SMILES:

[NH2+](Cc1ccncc1)CCC[NH2+]C

InChI:

InChI=1/C10H17N3/c1-11-5-2-6-13-9-10-3-7-12-8-4-10/h3-4,7-8,11,13H,2,5-6,9H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9401 kcal/mol

Physical Properties
Molecular Weight: 181.283 g/mol	logS: 0.21283	SlogP: -1.0053	Reactive groups: 0

Topological Properties
Globularity: 0.0598602	Sterimol/B1: 2.65818	Sterimol/B2: 3.48757	Sterimol/B3: 3.65133
Sterimol/B4: 3.65542	Sterimol/L: 15.1353

Surface and Volume Properties
Accessible surface: 445.876	Positive charged surface: 395.645	Negative charged surface: 50.2305	Volume: 205.625
Hydrophobic surface: 333.086	Hydrophilic surface: 112.79

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs03885112
PUBCHEM-ZINC06871657