MMsINC Database Search


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MMsINC code: MMs03077023

Type: Neutral
Formula: C₂₀H₁₇N₇

SMILES:

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

InChI:

InChI=1/C20H17N7/c21-18-17-19(26-20(22)25-18)23-10-14(24-17)11-27-15-7-3-1-5-12(15)9-13-6-2-4-8-16(13)27/h1-8,10H,9,11H2,(H4,21,22,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.783 kcal/mol

Physical Properties
Molecular Weight: 355.405 g/mol	logS: -5.00828	SlogP: 3.09307	Reactive groups: 0

Topological Properties
Globularity: 0.167573	Sterimol/B1: 2.5184	Sterimol/B2: 3.62623	Sterimol/B3: 4.37543
Sterimol/B4: 9.47873	Sterimol/L: 14.4833

Surface and Volume Properties
Accessible surface: 581.051	Positive charged surface: 386.145	Negative charged surface: 194.907	Volume: 331.5
Hydrophobic surface: 357.065	Hydrophilic surface: 223.986

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.