MMsINC Database Search


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MMsINC code: MMs03906920

Type: Neutral
Formula: C₇H₇ClN₄O

SMILES:

Clc1ncnc2[nH]c(OCC)nc12

InChI:

InChI=1/C7H7ClN4O/c1-2-13-7-11-4-5(8)9-3-10-6(4)12-7/h3H,2H2,1H3,(H,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7174 kcal/mol

Physical Properties
Molecular Weight: 198.613 g/mol	logS: -3.49682	SlogP: 1.405	Reactive groups: 0

Topological Properties
Globularity: 0.0176651	Sterimol/B1: 2.37677	Sterimol/B2: 2.37893	Sterimol/B3: 3.71011
Sterimol/B4: 5.20972	Sterimol/L: 12.7143

Surface and Volume Properties
Accessible surface: 379.775	Positive charged surface: 241.2	Negative charged surface: 138.574	Volume: 164.25
Hydrophobic surface: 216.988	Hydrophilic surface: 162.787

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.