MMsINC Database Search


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MMsINC code: MMs00799630

Type: Neutral
Formula: C₁₈H₁₁ClN₄O₂

SMILES:

Clc1ccc(cc1NC(=O)c1cccnc1)-c1oc2cccnc2n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2506 kcal/mol

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

Topological Properties
Globularity: 0.00883653	Sterimol/B1: 2.2174	Sterimol/B2: 2.73967	Sterimol/B3: 3.02705
Sterimol/B4: 8.50287	Sterimol/L: 18.0724

Surface and Volume Properties
Accessible surface: 575.724	Positive charged surface: 328.568	Negative charged surface: 247.156	Volume: 305.375
Hydrophobic surface: 464.939	Hydrophilic surface: 110.785

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.