MMsINC Database Search


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MMsINC code: MMs02306969

Type: Neutral
Formula: C₇H₆ClN₅O

SMILES:

Clc1ncnc2n(cnc12)CC(=O)N

InChI:

InChI=1/C7H6ClN5O/c8-6-5-7(11-2-10-6)13(3-12-5)1-4(9)14/h2-3H,1H2,(H2,9,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8429 kcal/mol

Physical Properties
Molecular Weight: 211.612 g/mol	logS: -2.69006	SlogP: 0.2314	Reactive groups: 0

Topological Properties
Globularity: 0.0786724	Sterimol/B1: 2.54647	Sterimol/B2: 2.71484	Sterimol/B3: 3.54662
Sterimol/B4: 6.20044	Sterimol/L: 12.1146

Surface and Volume Properties
Accessible surface: 375.205	Positive charged surface: 228.5	Negative charged surface: 146.704	Volume: 169
Hydrophobic surface: 181.366	Hydrophilic surface: 193.839

Pharmacophoric Properties
Hydrogen bond donors: 1	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.