MMsINC Database Search


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MMsINC code: MMs03765498

Type: Neutral
Formula: C₈H₉ClN₄O

SMILES:

Clc1ncnc2n(cnc12)C(CO)C

InChI:

InChI=1/C8H9ClN4O/c1-5(2-14)13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7479 kcal/mol

Physical Properties
Molecular Weight: 212.64 g/mol	logS: -2.53617	SlogP: 1.1285	Reactive groups: 0

Topological Properties
Globularity: 0.152624	Sterimol/B1: 2.36063	Sterimol/B2: 3.73033	Sterimol/B3: 4.31331
Sterimol/B4: 4.85357	Sterimol/L: 11.9697

Surface and Volume Properties
Accessible surface: 392.106	Positive charged surface: 244.584	Negative charged surface: 147.522	Volume: 181.75
Hydrophobic surface: 230.729	Hydrophilic surface: 161.377

Pharmacophoric Properties
Hydrogen bond donors: 1	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.