MMsINC Database Search


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MMsINC code: MMs00567006

Type: Neutral
Formula: C₁₇H₁₄N₆O₂

SMILES:

o1nc2-c3n(c4c(n3)cccc4)C(OCC)(Nc2n1)c1ccncc1

InChI:

InChI=1/C17H14N6O2/c1-2-24-17(11-7-9-18-10-8-11)20-15-14(21-25-22-15)16-19-12-5-3-4-6-13(12)23(16)17/h3-10H,2H2,1H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.992 kcal/mol

Physical Properties
Molecular Weight: 334.339 g/mol	logS: -4.34031	SlogP: 2.9134	Reactive groups: 0

Topological Properties
Globularity: 0.415066	Sterimol/B1: 2.05502	Sterimol/B2: 2.48454	Sterimol/B3: 7.07301
Sterimol/B4: 9.4075	Sterimol/L: 11.63

Surface and Volume Properties
Accessible surface: 517.507	Positive charged surface: 317.602	Negative charged surface: 199.905	Volume: 294.25
Hydrophobic surface: 342.52	Hydrophilic surface: 174.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.