MMsINC Database Search


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MMsINC code: MMs00741598

Type: Neutral
Formula: C₁₂H₁₆ClN₅O₃

SMILES:

Cl\C(=C\Cn1c2c(nc1NCCO)N(C)C(=O)NC2=O)\C

InChI:

InChI=1/C12H16ClN5O3/c1-7(13)3-5-18-8-9(15-11(18)14-4-6-19)17(2)12(21)16-10(8)20/h3,19H,4-6H2,1-2H3,(H,14,15)(H,16,20,21)/b7-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.0825 kcal/mol

Physical Properties
Molecular Weight: 313.745 g/mol	logS: -2.33399	SlogP: 1.1048	Reactive groups: 0

Topological Properties
Globularity: 0.0962755	Sterimol/B1: 2.31673	Sterimol/B2: 2.33267	Sterimol/B3: 4.60219
Sterimol/B4: 8.79498	Sterimol/L: 13.104

Surface and Volume Properties
Accessible surface: 528.386	Positive charged surface: 372.572	Negative charged surface: 155.814	Volume: 272.625
Hydrophobic surface: 319.562	Hydrophilic surface: 208.824

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.