MMsINC Database Search


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MMsINC code: MMs01228451

Type: Neutral
Formula: C₁₀H₁₁N₃

SMILES:

n1c2c(cccc2)c(cc1NN)C

InChI:

InChI=1/C10H11N3/c1-7-6-10(13-11)12-9-5-3-2-4-8(7)9/h2-6H,11H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0049 kcal/mol

Physical Properties
Molecular Weight: 173.219 g/mol	logS: -2.45941	SlogP: 1.82882	Reactive groups: 0

Topological Properties
Globularity: 0.0145687	Sterimol/B1: 2.19598	Sterimol/B2: 2.22061	Sterimol/B3: 2.52015
Sterimol/B4: 7.40817	Sterimol/L: 11.6945

Surface and Volume Properties
Accessible surface: 375.626	Positive charged surface: 233.229	Negative charged surface: 137.087	Volume: 172.75
Hydrophobic surface: 254.44	Hydrophilic surface: 121.186

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.