MMsINC Database Search


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MMsINC code: MMs01032664

Type: Neutral
Formula: C₁₇H₁₆N₆O

SMILES:

O(CCNC=1n2nc(nc2-c2c(N=1)cccc2)-c1cccnc1)C

InChI:

InChI=1/C17H16N6O/c1-24-10-9-19-17-20-14-7-3-2-6-13(14)16-21-15(22-23(16)17)12-5-4-8-18-11-12/h2-8,11H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0864 kcal/mol

Physical Properties
Molecular Weight: 320.356 g/mol	logS: -4.63487	SlogP: 2.0923	Reactive groups: 0

Topological Properties
Globularity: 0.0194373	Sterimol/B1: 2.05265	Sterimol/B2: 2.42278	Sterimol/B3: 3.5215
Sterimol/B4: 11.5702	Sterimol/L: 15.0917

Surface and Volume Properties
Accessible surface: 586.79	Positive charged surface: 438.678	Negative charged surface: 148.112	Volume: 303.25
Hydrophobic surface: 504.23	Hydrophilic surface: 82.56

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.