MMsINC Database Search


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MMsINC code: MMs03204434

Type: Neutral
Formula: C₆H₅ClN₄O

SMILES:

ClC1=NC(=O)c2ncn(c2N1)C

InChI:

InChI=1/C6H5ClN4O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H,9,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4538 kcal/mol

Physical Properties
Molecular Weight: 184.586 g/mol	logS: -1.9751	SlogP: 0.9398	Reactive groups: 0

Topological Properties
Globularity: 0.0219864	Sterimol/B1: 2.102	Sterimol/B2: 2.51312	Sterimol/B3: 3.64627
Sterimol/B4: 4.97416	Sterimol/L: 9.90743

Surface and Volume Properties
Accessible surface: 337.169	Positive charged surface: 181.017	Negative charged surface: 156.152	Volume: 146
Hydrophobic surface: 146.58	Hydrophilic surface: 190.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.