MMsINC Database Search


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MMsINC code: MMs02702387

Type: Neutral
Formula: C₁₅H₁₁ClN₄O₃

SMILES:

Clc1ncccc1C(=O)Nc1oc2cc(NC(=O)C)ccc2n1

InChI:

InChI=1/C15H11ClN4O3/c1-8(21)18-9-4-5-11-12(7-9)23-15(19-11)20-14(22)10-3-2-6-17-13(10)16/h2-7H,1H3,(H,18,21)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3197 kcal/mol

Physical Properties
Molecular Weight: 330.731 g/mol	logS: -4.58348	SlogP: 3.0869	Reactive groups: 0

Topological Properties
Globularity: 0.00457112	Sterimol/B1: 2.4597	Sterimol/B2: 2.54275	Sterimol/B3: 2.74713
Sterimol/B4: 6.13157	Sterimol/L: 18.7225

Surface and Volume Properties
Accessible surface: 543.067	Positive charged surface: 301.171	Negative charged surface: 241.896	Volume: 277.625
Hydrophobic surface: 385.142	Hydrophilic surface: 157.925

Pharmacophoric Properties
Hydrogen bond donors: 2	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.