MMsINC Database Search


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MMsINC code: MMs00062834

Type: Neutral
Formula: C₁₄H₁₉N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC=C)N1CCCCC1)C

InChI:

InChI=1/C14H19N5O2/c1-3-7-19-10-11(17(2)14(21)16-12(10)20)15-13(19)18-8-5-4-6-9-18/h3H,1,4-9H2,2H3,(H,16,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4941 kcal/mol

Physical Properties
Molecular Weight: 289.339 g/mol	logS: -2.57385	SlogP: 1.6254	Reactive groups: 0

Topological Properties
Globularity: 0.121916	Sterimol/B1: 1.99717	Sterimol/B2: 3.02659	Sterimol/B3: 4.21888
Sterimol/B4: 8.5337	Sterimol/L: 13.79

Surface and Volume Properties
Accessible surface: 510.791	Positive charged surface: 383.495	Negative charged surface: 127.295	Volume: 274
Hydrophobic surface: 325.373	Hydrophilic surface: 185.418

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.