MMsINC Database Search


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MMsINC code: MMs00657821

Type: Neutral
Formula: C₂₁H₂₁ClN₆O₃

SMILES:

Clc1ccc(OC)cc1Cn1c2c(nc1NCc1ncccc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C21H21ClN6O3/c1-26-18-17(19(29)27(2)21(26)30)28(12-13-10-15(31-3)7-8-16(13)22)20(25-18)24-11-14-6-4-5-9-23-14/h4-10H,11-12H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7431 kcal/mol

Physical Properties
Molecular Weight: 440.891 g/mol	logS: -4.30178	SlogP: 3.7751	Reactive groups: 0

Topological Properties
Globularity: 0.0884042	Sterimol/B1: 2.14741	Sterimol/B2: 2.32818	Sterimol/B3: 5.61156
Sterimol/B4: 11.4734	Sterimol/L: 16.1469

Surface and Volume Properties
Accessible surface: 678.27	Positive charged surface: 497.852	Negative charged surface: 180.418	Volume: 395.125
Hydrophobic surface: 562.189	Hydrophilic surface: 116.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.