MMsINC Database Search


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MMsINC code: MMs00062411

Type: Neutral
Formula: C₇H₁₀ClN₃

SMILES:

Clc1nc(nc(C)c1CC)N

InChI:

InChI=1/C7H10ClN3/c1-3-5-4(2)10-7(9)11-6(5)8/h3H2,1-2H3,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.8823 kcal/mol

Physical Properties
Molecular Weight: 171.631 g/mol	logS: -2.64499	SlogP: 1.58299	Reactive groups: 0

Topological Properties
Globularity: 0.0965741	Sterimol/B1: 2.11512	Sterimol/B2: 3.45969	Sterimol/B3: 4.54824
Sterimol/B4: 4.90958	Sterimol/L: 10.7242

Surface and Volume Properties
Accessible surface: 346.337	Positive charged surface: 202.288	Negative charged surface: 144.049	Volume: 157.125
Hydrophobic surface: 211.873	Hydrophilic surface: 134.464

Pharmacophoric Properties
Hydrogen bond donors: 1	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.