MMsINC Database Search


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MMsINC code: MMs00191403

Type: Neutral
Formula: C₁₈H₁₁ClN₄O₂

SMILES:

Clc1ccc(NC(=O)c2cccnc2)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C18H11ClN4O2/c19-14-6-5-12(22-17(24)11-3-1-7-20-10-11)9-13(14)18-23-16-15(25-18)4-2-8-21-16/h1-10H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8631 kcal/mol

Physical Properties
Molecular Weight: 350.765 g/mol	logS: -6.59817	SlogP: 4.1905	Reactive groups: 0

Topological Properties
Globularity: 0.0110328	Sterimol/B1: 2.3333	Sterimol/B2: 2.90341	Sterimol/B3: 3.09337
Sterimol/B4: 8.5252	Sterimol/L: 17.8658

Surface and Volume Properties
Accessible surface: 576.149	Positive charged surface: 337.712	Negative charged surface: 238.437	Volume: 302.75
Hydrophobic surface: 465.123	Hydrophilic surface: 111.026

Pharmacophoric Properties
Hydrogen bond donors: 1	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.