MMsINC Database Search


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

MMsINC code: MMs00056859

Type: Tautomer
Formula: C₉H₁₅N₃+2

SMILES:

[NH2+]1CC[NH2+]CC1c1cccnc1

InChI:

InChI=1/C9H13N3/c1-2-8(6-10-3-1)9-7-11-4-5-12-9/h1-3,6,9,11-12H,4-5,7H2/p+2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9396 kcal/mol

Physical Properties
Molecular Weight: 165.24 g/mol	logS: 0.26576	SlogP: -1.6414	Reactive groups: 0

Topological Properties
Globularity: 0.148209	Sterimol/B1: 2.54247	Sterimol/B2: 2.85626	Sterimol/B3: 3.59287
Sterimol/B4: 3.82222	Sterimol/L: 12.0835

Surface and Volume Properties
Accessible surface: 371.315	Positive charged surface: 318.137	Negative charged surface: 53.1775	Volume: 178.375
Hydrophobic surface: 260.405	Hydrophilic surface: 110.91

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

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:

MMs00056858
APOLLO-ZINC04203788