MMsINC Database Search


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MMsINC code: MMs03106095

Type: Neutral
Formula: C₁₇H₁₆N₆O₂

SMILES:

O(C)c1cc(Nc2nc3N(CCC#N)C(=O)C(=Nc3cn2)C)ccc1

InChI:

InChI=1/C17H16N6O2/c1-11-16(24)23(8-4-7-18)15-14(20-11)10-19-17(22-15)21-12-5-3-6-13(9-12)25-2/h3,5-6,9-10H,4,8H2,1-2H3,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6779 kcal/mol

Physical Properties
Molecular Weight: 336.355 g/mol	logS: -3.83867	SlogP: 2.58148	Reactive groups: 0

Topological Properties
Globularity: 0.0470748	Sterimol/B1: 2.37118	Sterimol/B2: 2.90142	Sterimol/B3: 3.62024
Sterimol/B4: 9.80288	Sterimol/L: 15.371

Surface and Volume Properties
Accessible surface: 594.848	Positive charged surface: 414.434	Negative charged surface: 180.414	Volume: 312.375
Hydrophobic surface: 410.881	Hydrophilic surface: 183.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.