MMsINC Database Search


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MMsINC code: MMs01910469

Type: Neutral
Formula: C₁₅H₁₇N₅O₂

SMILES:

O(CC)c1cc2nc(nc(c2cc1)C)NC=1NC(=O)CCN=1

InChI:

InChI=1/C15H17N5O2/c1-3-22-10-4-5-11-9(2)17-15(18-12(11)8-10)20-14-16-7-6-13(21)19-14/h4-5,8H,3,6-7H2,1-2H3,(H2,16,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3339 kcal/mol

Physical Properties
Molecular Weight: 299.334 g/mol	logS: -3.98329	SlogP: 1.62472	Reactive groups: 0

Topological Properties
Globularity: 0.0178227	Sterimol/B1: 2.07639	Sterimol/B2: 2.78164	Sterimol/B3: 3.07705
Sterimol/B4: 9.23874	Sterimol/L: 16.6134

Surface and Volume Properties
Accessible surface: 546.11	Positive charged surface: 378.861	Negative charged surface: 161.84	Volume: 279.375
Hydrophobic surface: 369.847	Hydrophilic surface: 176.263

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.