MMsINC Database Search


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MMsINC code: MMs02684961

Type: Neutral
Formula: C₁₅H₁₁ClN₄O

SMILES:

Clc1ccccc1NC(=O)Nc1cc2nccnc2cc1

InChI:

InChI=1/C15H11ClN4O/c16-11-3-1-2-4-12(11)20-15(21)19-10-5-6-13-14(9-10)18-8-7-17-13/h1-9H,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9839 kcal/mol

Physical Properties
Molecular Weight: 298.733 g/mol	logS: -3.28554	SlogP: 3.9272	Reactive groups: 0

Topological Properties
Globularity: 0.0323044	Sterimol/B1: 2.097	Sterimol/B2: 2.44812	Sterimol/B3: 4.06043
Sterimol/B4: 6.07084	Sterimol/L: 16.6514

Surface and Volume Properties
Accessible surface: 506.113	Positive charged surface: 292.687	Negative charged surface: 213.427	Volume: 265.25
Hydrophobic surface: 413.104	Hydrophilic surface: 93.009

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.