MMsINC Database Search


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

MMsINC code: MMs03777950

Type: Neutral
Formula: C₉H₇N₅

SMILES:

N(=C(NC#N)NC#N)c1ccccc1

InChI:

InChI=1/C9H7N5/c10-6-12-9(13-7-11)14-8-4-2-1-3-5-8/h1-5H,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.66356 kcal/mol

Physical Properties
Molecular Weight: 185.19 g/mol	logS: -2.38962	SlogP: 0.815468	Reactive groups: 0

Topological Properties
Globularity: 0.0724706	Sterimol/B1: 2.98889	Sterimol/B2: 3.0367	Sterimol/B3: 3.34431
Sterimol/B4: 4.33727	Sterimol/L: 12.5049

Surface and Volume Properties
Accessible surface: 379.045	Positive charged surface: 210.131	Negative charged surface: 168.913	Volume: 173.875
Hydrophobic surface: 188.128	Hydrophilic surface: 190.917

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

Ions/Tautomers related molecules: no related molecules available.