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MMsINC code: MMs00294924

Type: Neutral
Formula: C₁₂H₁₇N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)C\C=C\C)NCC)C

InChI:

InChI=1/C12H17N5O2/c1-4-6-7-17-8-9(14-11(17)13-5-2)16(3)12(19)15-10(8)18/h4,6H,5,7H2,1-3H3,(H,13,14)(H,15,18,19)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.5464 kcal/mol

Physical Properties
Molecular Weight: 263.301 g/mol	logS: -2.34636	SlogP: 1.457	Reactive groups: 0

Topological Properties
Globularity: 0.112147	Sterimol/B1: 2.48252	Sterimol/B2: 3.35866	Sterimol/B3: 3.5519
Sterimol/B4: 9.89353	Sterimol/L: 12.347

Surface and Volume Properties
Accessible surface: 504.677	Positive charged surface: 378.613	Negative charged surface: 126.064	Volume: 251.375
Hydrophobic surface: 305.125	Hydrophilic surface: 199.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.