MMsINC Database Search


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MMsINC code: MMs00856252

Type: Neutral
Formula: C₁₇H₂₀ClN₅O₃

SMILES:

Clc1ccc(cc1)CN1C(=O)c2n(C)c(nc2N(C)C1=O)N(CCO)C

InChI:

InChI=1/C17H20ClN5O3/c1-20(8-9-24)16-19-14-13(21(16)2)15(25)23(17(26)22(14)3)10-11-4-6-12(18)7-5-11/h4-7,24H,8-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6143 kcal/mol

Physical Properties
Molecular Weight: 377.832 g/mol	logS: -3.51713	SlogP: 2.3398	Reactive groups: 0

Topological Properties
Globularity: 0.115925	Sterimol/B1: 2.48649	Sterimol/B2: 2.7955	Sterimol/B3: 6.36037
Sterimol/B4: 7.70185	Sterimol/L: 16.1682

Surface and Volume Properties
Accessible surface: 615.128	Positive charged surface: 436.685	Negative charged surface: 178.443	Volume: 339.75
Hydrophobic surface: 490.868	Hydrophilic surface: 124.26

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.