MMsINC Database Search


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MMsINC code: MMs03140407

Type: Neutral
Formula: C₁₁H₁₆ClN₅

SMILES:

ClCCn1c2ncnc(N(CC)CC)c2nc1

InChI:

InChI=1/C11H16ClN5/c1-3-16(4-2)10-9-11(14-7-13-10)17(6-5-12)8-15-9/h7-8H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3599 kcal/mol

Physical Properties
Molecular Weight: 253.737 g/mol	logS: -3.02432	SlogP: 2.1777	Reactive groups: 1

Topological Properties
Globularity: 0.158923	Sterimol/B1: 2.45805	Sterimol/B2: 3.31002	Sterimol/B3: 5.8266
Sterimol/B4: 6.16599	Sterimol/L: 14.5248

Surface and Volume Properties
Accessible surface: 480.928	Positive charged surface: 342.922	Negative charged surface: 138.006	Volume: 240.125
Hydrophobic surface: 298.807	Hydrophilic surface: 182.121

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.