MMsINC Database Search


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MMsINC code: MMs02864057

Type: Neutral
Formula: C₂₁H₁₇N₇

SMILES:

n1c(N)c2nc(cnc2nc1N)CN1c2c(C=Cc3c1cccc3)cccc2

InChI:

InChI=1/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.067 kcal/mol

Physical Properties
Molecular Weight: 367.416 g/mol	logS: -5.45263	SlogP: 3.6727	Reactive groups: 0

Topological Properties
Globularity: 0.134783	Sterimol/B1: 2.89595	Sterimol/B2: 4.31513	Sterimol/B3: 4.54613
Sterimol/B4: 8.14295	Sterimol/L: 16.4786

Surface and Volume Properties
Accessible surface: 599.58	Positive charged surface: 397.224	Negative charged surface: 202.356	Volume: 342.5
Hydrophobic surface: 375.26	Hydrophilic surface: 224.32

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.