MMsINC Database Search


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

MMsINC code: MMs00056861

Type: Neutral
Formula: C₉H₁₃N₃

SMILES:

n1cc(ccc1)C1NCCNC1

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/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6165 kcal/mol

Physical Properties
Molecular Weight: 163.224 g/mol	logS: 0.21698	SlogP: 0.411	Reactive groups: 0

Topological Properties
Globularity: 0.114299	Sterimol/B1: 2.8287	Sterimol/B2: 2.88808	Sterimol/B3: 3.50885
Sterimol/B4: 4.07503	Sterimol/L: 11.876

Surface and Volume Properties
Accessible surface: 359.334	Positive charged surface: 289.363	Negative charged surface: 69.9713	Volume: 169.625
Hydrophobic surface: 297.383	Hydrophilic surface: 61.951

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs00056863
APOLLO-ZINC04203789