MMsINC Database Search


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MMsINC code: MMs03414332

Type: Neutral
Formula: C₉H₁₃ClN₄

SMILES:

Clc1ccccc1CCNN=C(N)N

InChI:

InChI=1/C9H13ClN4/c10-8-4-2-1-3-7(8)5-6-13-14-9(11)12/h1-4,13H,5-6H2,(H4,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8381 kcal/mol

Physical Properties
Molecular Weight: 212.684 g/mol	logS: -2.17203	SlogP: 0.66047	Reactive groups: 0

Topological Properties
Globularity: 0.0718467	Sterimol/B1: 2.57131	Sterimol/B2: 2.97622	Sterimol/B3: 3.63453
Sterimol/B4: 5.67302	Sterimol/L: 14.4406

Surface and Volume Properties
Accessible surface: 436.196	Positive charged surface: 261.508	Negative charged surface: 174.688	Volume: 198
Hydrophobic surface: 273.034	Hydrophilic surface: 163.162

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.