MMsINC Database Search


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MMsINC code: MMs00017748

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1c2c(cccc2)c(NN)c2c1cccc2

InChI:

InChI=1/C13H11N3/c14-16-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)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)=140.2 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -3.52091	SlogP: 2.6736	Reactive groups: 0

Topological Properties
Globularity: 0.023129	Sterimol/B1: 2.38616	Sterimol/B2: 2.92711	Sterimol/B3: 4.47395
Sterimol/B4: 5.2751	Sterimol/L: 12.2134

Surface and Volume Properties
Accessible surface: 408.596	Positive charged surface: 244.903	Negative charged surface: 153.232	Volume: 205.25
Hydrophobic surface: 302.289	Hydrophilic surface: 106.307

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.