MMsINC Database Search


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MMsINC code: MMs00068372

Type: Neutral
Formula: C₁₄H₁₉N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(C)=C)N1CCCC1)C

InChI:

InChI=1/C14H19N5O2/c1-9(2)8-19-10-11(17(3)14(21)16-12(10)20)15-13(19)18-6-4-5-7-18/h1,4-8H2,2-3H3,(H,16,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0765 kcal/mol

Physical Properties
Molecular Weight: 289.339 g/mol	logS: -2.38903	SlogP: 1.6254	Reactive groups: 0

Topological Properties
Globularity: 0.131682	Sterimol/B1: 2.12728	Sterimol/B2: 2.76767	Sterimol/B3: 3.89521
Sterimol/B4: 8.95388	Sterimol/L: 12.7654

Surface and Volume Properties
Accessible surface: 500.386	Positive charged surface: 369.074	Negative charged surface: 131.312	Volume: 272.75
Hydrophobic surface: 321.216	Hydrophilic surface: 179.17

Pharmacophoric Properties
Hydrogen bond donors: 1	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.