MMsINC Database Search


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MMsINC code: MMs00847463

Type: Neutral
Formula: C₁₅H₁₃ClN₄O₃

SMILES:

Clc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(=O)c1ccccc1

InChI:

InChI=1/C15H13ClN4O3/c1-18-12-11(13(22)19(2)15(18)23)20(14(16)17-12)8-10(21)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8443 kcal/mol

Physical Properties
Molecular Weight: 332.747 g/mol	logS: -4.12361	SlogP: 2.3276	Reactive groups: 0

Topological Properties
Globularity: 0.0767183	Sterimol/B1: 3.42397	Sterimol/B2: 3.93468	Sterimol/B3: 4.51582
Sterimol/B4: 6.40946	Sterimol/L: 15.6978

Surface and Volume Properties
Accessible surface: 536.032	Positive charged surface: 313.737	Negative charged surface: 222.295	Volume: 284.5
Hydrophobic surface: 417.55	Hydrophilic surface: 118.482

Pharmacophoric Properties
Hydrogen bond donors: 0	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.