MMsINC Database Search


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MMsINC code: MMs01827512

Type: Neutral
Formula: C₁₆H₁₉Cl₂N₇O

SMILES:

Clc1cc(Cl)ccc1OCCN(C#N)c1nc(nc(n1)N(C)C)N(C)C

InChI:

InChI=1/C16H19Cl2N7O/c1-23(2)14-20-15(24(3)4)22-16(21-14)25(10-19)7-8-26-13-6-5-11(17)9-12(13)18/h5-6,9H,7-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.8758 kcal/mol

Physical Properties
Molecular Weight: 396.282 g/mol	logS: -5.78428	SlogP: 2.67688	Reactive groups: 0

Topological Properties
Globularity: 0.13216	Sterimol/B1: 3.18774	Sterimol/B2: 4.12276	Sterimol/B3: 5.50588
Sterimol/B4: 8.38016	Sterimol/L: 16.5212

Surface and Volume Properties
Accessible surface: 648.744	Positive charged surface: 439.54	Negative charged surface: 209.203	Volume: 354.125
Hydrophobic surface: 562.158	Hydrophilic surface: 86.586

Pharmacophoric Properties
Hydrogen bond donors: 0	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.