MMsINC Database Search


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MMsINC code: MMs00076169

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1NC(=O)CCC)-c1oc2cccnc2n1

InChI:

InChI=1/C16H14ClN3O2/c1-2-4-14(21)19-12-9-10(6-7-11(12)17)16-20-15-13(22-16)5-3-8-18-15/h3,5-9H,2,4H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5015 kcal/mol

Physical Properties
Molecular Weight: 315.76 g/mol	logS: -6.81276	SlogP: 4.2818	Reactive groups: 0

Topological Properties
Globularity: 0.01404	Sterimol/B1: 2.70696	Sterimol/B2: 2.95721	Sterimol/B3: 3.0135
Sterimol/B4: 8.57834	Sterimol/L: 16.7046

Surface and Volume Properties
Accessible surface: 563.993	Positive charged surface: 336.359	Negative charged surface: 227.634	Volume: 283
Hydrophobic surface: 442.408	Hydrophilic surface: 121.585

Pharmacophoric Properties
Hydrogen bond donors: 1	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.