MMsINC Database Search


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MMsINC code: MMs01692935

Type: Neutral
Formula: C₁₇H₁₆N₆O₂

SMILES:

O(C(=O)c1ncccc1)Cc1nc(nc(n1)N)Nc1ccc(cc1)C

InChI:

InChI=1/C17H16N6O2/c1-11-5-7-12(8-6-11)20-17-22-14(21-16(18)23-17)10-25-15(24)13-4-2-3-9-19-13/h2-9H,10H2,1H3,(H3,18,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9871 kcal/mol

Physical Properties
Molecular Weight: 336.355 g/mol	logS: -4.34503	SlogP: 2.52422	Reactive groups: 0

Topological Properties
Globularity: 0.0519843	Sterimol/B1: 3.36572	Sterimol/B2: 3.52656	Sterimol/B3: 4.22082
Sterimol/B4: 5.62739	Sterimol/L: 19.7888

Surface and Volume Properties
Accessible surface: 618.487	Positive charged surface: 405.191	Negative charged surface: 213.295	Volume: 312
Hydrophobic surface: 406.288	Hydrophilic surface: 212.199

Pharmacophoric Properties
Hydrogen bond donors: 2	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.