MMsINC Database Search


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MMsINC code: MMs03809816

Type: Neutral
Formula: C₈H₇ClN₄O

SMILES:

Clc1ncnc2n(cnc12)CC1OC1

InChI:

InChI=1/C8H7ClN4O/c9-7-6-8(11-3-10-7)13(4-12-6)1-5-2-14-5/h3-5H,1-2H2/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9062 kcal/mol

Physical Properties
Molecular Weight: 210.624 g/mol	logS: -2.70298	SlogP: 1.1449	Reactive groups: 1

Topological Properties
Globularity: 0.0714183	Sterimol/B1: 2.5501	Sterimol/B2: 2.78255	Sterimol/B3: 3.07478
Sterimol/B4: 6.23667	Sterimol/L: 12.5529

Surface and Volume Properties
Accessible surface: 385.981	Positive charged surface: 217.869	Negative charged surface: 168.112	Volume: 176.5
Hydrophobic surface: 274.997	Hydrophilic surface: 110.984

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.