MMsINC Database Search


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MMsINC code: MMs03525282

Type: Neutral
Formula: C₈H₁₀ClN₅

SMILES:

Clc1nc(N(C)C)c2ncn(c2n1)C

InChI:

InChI=1/C8H10ClN5/c1-13(2)6-5-7(12-8(9)11-6)14(3)4-10-5/h4H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7317 kcal/mol

Physical Properties
Molecular Weight: 211.656 g/mol	logS: -2.94065	SlogP: 1.4419	Reactive groups: 1

Topological Properties
Globularity: 0.0453328	Sterimol/B1: 2.72968	Sterimol/B2: 2.92742	Sterimol/B3: 4.01153
Sterimol/B4: 6.02274	Sterimol/L: 11.7154

Surface and Volume Properties
Accessible surface: 400.312	Positive charged surface: 301.862	Negative charged surface: 98.4502	Volume: 187
Hydrophobic surface: 351.877	Hydrophilic surface: 48.435

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.