MMsINC Database Search


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MMsINC code: MMs00490430

Type: Neutral
Formula: C₁₀H₉ClN₄O₂

SMILES:

Clc1nc2N(C)C(=O)N(C)C(=O)c2n1CC#C

InChI:

InChI=1/C10H9ClN4O2/c1-4-5-15-6-7(12-9(15)11)13(2)10(17)14(3)8(6)16/h1H,5H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.3425 kcal/mol

Physical Properties
Molecular Weight: 252.661 g/mol	logS: -2.94301	SlogP: 1.07791	Reactive groups: 0

Topological Properties
Globularity: 0.106051	Sterimol/B1: 2.81888	Sterimol/B2: 3.21226	Sterimol/B3: 3.55466
Sterimol/B4: 7.04228	Sterimol/L: 11.3147

Surface and Volume Properties
Accessible surface: 436.412	Positive charged surface: 250.253	Negative charged surface: 186.159	Volume: 215.375
Hydrophobic surface: 316.713	Hydrophilic surface: 119.699

Pharmacophoric Properties
Hydrogen bond donors: 0	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.