MMsINC Database Search


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MMsINC code: MMs02559930

Type: Neutral
Formula: C₁₁H₁₀ClN₃O

SMILES:

Clc1cc(NC=2NC(=O)C=C(N=2)C)ccc1

InChI:

InChI=1/C11H10ClN3O/c1-7-5-10(16)15-11(13-7)14-9-4-2-3-8(12)6-9/h2-6H,1H3,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.399 kcal/mol

Physical Properties
Molecular Weight: 235.674 g/mol	logS: -3.37213	SlogP: 2.1415	Reactive groups: 0

Topological Properties
Globularity: 0.0482649	Sterimol/B1: 2.56049	Sterimol/B2: 2.70937	Sterimol/B3: 3.86559
Sterimol/B4: 6.38512	Sterimol/L: 12.1058

Surface and Volume Properties
Accessible surface: 426.437	Positive charged surface: 217.525	Negative charged surface: 208.913	Volume: 208.5
Hydrophobic surface: 314.627	Hydrophilic surface: 111.81

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.