MMsINC Database Search


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MMsINC code: MMs02849071

Type: Ionized
Formula: C₁₁H₁₇N₃+2

SMILES:

[NH2+](CC[n+]1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C11H15N3/c1-2-12-7-8-14-9-13-10-5-3-4-6-11(10)14/h3-6,9,12H,2,7-8H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6726 kcal/mol

Physical Properties
Molecular Weight: 191.278 g/mol	logS: -1.74396	SlogP: 0.3051	Reactive groups: 0

Topological Properties
Globularity: 0.0511633	Sterimol/B1: 2.87328	Sterimol/B2: 3.34062	Sterimol/B3: 4.13308
Sterimol/B4: 5.08203	Sterimol/L: 14.0213

Surface and Volume Properties
Accessible surface: 441.429	Positive charged surface: 345.261	Negative charged surface: 96.1681	Volume: 212.625
Hydrophobic surface: 308.87	Hydrophilic surface: 132.559

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

search links for this molecule:

Parent related molecule:

MMs02849070
PUBCHEM-ZINC02010918