MMsINC Database Search


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MMsINC code: MMs03077385

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O(C)c1ccc(cc1)Cc1nc2c(ncnc2N)n1C\C=C\C

InChI:

InChI=1/C17H19N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h3-8,11H,9-10H2,1-2H3,(H2,18,19,20)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0422 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -3.90985	SlogP: 2.85037	Reactive groups: 0

Topological Properties
Globularity: 0.14167	Sterimol/B1: 2.18566	Sterimol/B2: 3.76639	Sterimol/B3: 4.8098
Sterimol/B4: 10.3416	Sterimol/L: 14.6684

Surface and Volume Properties
Accessible surface: 579.328	Positive charged surface: 428.171	Negative charged surface: 151.157	Volume: 305.375
Hydrophobic surface: 394.963	Hydrophilic surface: 184.365

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.