MMsINC Database Search


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MMsINC code: MMs02277558

Type: Neutral
Formula: C₁₇H₁₄N₆O

SMILES:

O(C)c1ccc(-n2nc3-c(nc2-c2ccccc2)nnc3N)cc1

InChI:

InChI=1/C17H14N6O/c1-24-13-9-7-12(8-10-13)23-17(11-5-3-2-4-6-11)19-16-14(22-23)15(18)20-21-16/h2-10H,1H3,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.943 kcal/mol

Physical Properties
Molecular Weight: 318.34 g/mol	logS: -5.31007	SlogP: 2.4199	Reactive groups: 0

Topological Properties
Globularity: 0.072993	Sterimol/B1: 2.38759	Sterimol/B2: 3.05959	Sterimol/B3: 3.68706
Sterimol/B4: 9.44952	Sterimol/L: 14.567

Surface and Volume Properties
Accessible surface: 539.695	Positive charged surface: 373.262	Negative charged surface: 163.722	Volume: 291
Hydrophobic surface: 430.765	Hydrophilic surface: 108.93

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.