MMsINC Database Search


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MMsINC code: MMs00569459

Type: Neutral
Formula: C₁₇H₁₅N₅O₂

SMILES:

O1C(C(C#N)(C#N)C2(C#N)C(C)C1(OC2=N)CC)c1cccnc1

InChI:

InChI=1/C17H15N5O2/c1-3-17-11(2)16(10-20,14(21)24-17)15(8-18,9-19)13(23-17)12-5-4-6-22-7-12/h4-7,11,13,21H,3H2,1-2H3/b21-14-/t11-,13+,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.699 kcal/mol

Physical Properties
Molecular Weight: 321.34 g/mol	logS: -2.53222	SlogP: 2.54182	Reactive groups: 0

Topological Properties
Globularity: 0.352928	Sterimol/B1: 2.30967	Sterimol/B2: 3.88275	Sterimol/B3: 5.38793
Sterimol/B4: 9.01383	Sterimol/L: 12.1812

Surface and Volume Properties
Accessible surface: 512.146	Positive charged surface: 281.508	Negative charged surface: 230.638	Volume: 292.25
Hydrophobic surface: 262.019	Hydrophilic surface: 250.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.