MMsINC Database Search


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MMsINC code: MMs02648060

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1c2c(c3c(cccc3)c1NN)cccc2

InChI:

InChI=1/C13H11N3/c14-16-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7186 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -3.86337	SlogP: 2.6736	Reactive groups: 0

Topological Properties
Globularity: 0.00303226	Sterimol/B1: 2.097	Sterimol/B2: 2.1883	Sterimol/B3: 2.55571
Sterimol/B4: 8.41758	Sterimol/L: 11.2882

Surface and Volume Properties
Accessible surface: 410.381	Positive charged surface: 225.626	Negative charged surface: 168.148	Volume: 204.375
Hydrophobic surface: 299.878	Hydrophilic surface: 110.503

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.