MMsINC Database Search


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MMsINC code: MMs00086547

Type: Neutral
Formula: C₁₅H₁₄ClN₅O

SMILES:

Clc1cc(-n2c(O)cnc2Nc2nc(cc(n2)C)C)ccc1

InChI:

InChI=1/C15H14ClN5O/c1-9-6-10(2)19-14(18-9)20-15-17-8-13(22)21(15)12-5-3-4-11(16)7-12/h3-8,22H,1-2H3,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6044 kcal/mol

Physical Properties
Molecular Weight: 315.764 g/mol	logS: -4.74401	SlogP: 3.38174	Reactive groups: 0

Topological Properties
Globularity: 0.0563877	Sterimol/B1: 3.48058	Sterimol/B2: 3.53736	Sterimol/B3: 4.29029
Sterimol/B4: 7.25832	Sterimol/L: 13.7547

Surface and Volume Properties
Accessible surface: 558.681	Positive charged surface: 332.13	Negative charged surface: 226.551	Volume: 285.875
Hydrophobic surface: 462.133	Hydrophilic surface: 96.548

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.