MMsINC Database Search


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

MMsINC code: MMs02359680

Type: Neutral
Formula: C₈H₉N₇

SMILES:

[NH2+]=C(Nc1ccccc1)Nc1nnn[n-]1

InChI:

InChI=1/C8H8N7/c9-7(11-8-12-14-15-13-8)10-6-4-2-1-3-5-6/h1-5H,(H3-,9,10,11,12,13,14,15)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-77.5324 kcal/mol

Physical Properties
Molecular Weight: 203.209 g/mol	logS: -2.00513	SlogP: -1.5321	Reactive groups: 0

Topological Properties
Globularity: 0.0256496	Sterimol/B1: 2.42202	Sterimol/B2: 2.72584	Sterimol/B3: 3.55042
Sterimol/B4: 4.12593	Sterimol/L: 14.1301

Surface and Volume Properties
Accessible surface: 393.928	Positive charged surface: 194.451	Negative charged surface: 199.477	Volume: 181.125
Hydrophobic surface: 178.588	Hydrophilic surface: 215.34

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

Ions/Tautomers related molecules

MMs02359682
NCID-ZINC01742186