MMsINC Database Search


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

MMsINC code: MMs02260608

Type: Tautomer
Formula: C₁₃H₁₃N₅

SMILES:

n1c2c(cccc2)c(cc1)\C=N/NC=1NCCN=1

InChI:

InChI=1/C13H13N5/c1-2-4-12-11(3-1)10(5-6-14-12)9-17-18-13-15-7-8-16-13/h1-6,9H,7-8H2,(H2,15,16,18)/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5118 kcal/mol

Physical Properties
Molecular Weight: 239.282 g/mol	logS: -2.44362	SlogP: 1.1175	Reactive groups: 0

Topological Properties
Globularity: 0.0236274	Sterimol/B1: 2.55186	Sterimol/B2: 2.57557	Sterimol/B3: 3.07943
Sterimol/B4: 5.93435	Sterimol/L: 14.9633

Surface and Volume Properties
Accessible surface: 466.546	Positive charged surface: 332.997	Negative charged surface: 128.265	Volume: 232.625
Hydrophobic surface: 331.557	Hydrophilic surface: 134.989

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:

Parent related molecule:

MMs02260605
NCID-ZINC01609406