MMsINC Database Search


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MMsINC code: MMs00101840

Type: Neutral
Formula: C₈H₇ClN₄O

SMILES:

Clc1cc2nc(oc2cc1)NC(N)=N

InChI:

InChI=1/C8H7ClN4O/c9-4-1-2-6-5(3-4)12-8(14-6)13-7(10)11/h1-3H,(H4,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.4737 kcal/mol

Physical Properties
Molecular Weight: 210.624 g/mol	logS: -3.70098	SlogP: 1.78657	Reactive groups: 0

Topological Properties
Globularity: 0.00371438	Sterimol/B1: 2.14883	Sterimol/B2: 2.23099	Sterimol/B3: 2.97044
Sterimol/B4: 4.82154	Sterimol/L: 13.6377

Surface and Volume Properties
Accessible surface: 392.556	Positive charged surface: 208.736	Negative charged surface: 183.82	Volume: 173.875
Hydrophobic surface: 200.519	Hydrophilic surface: 192.037

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00101841
ASINEX-ZINC00261029