MMsINC Database Search


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MMsINC code: MMs02468837

Type: Neutral
Formula: C₁₁H₁₅N₅O₂

SMILES:

O=C1NC(=Nc2[nH]cnc12)NC(=O)CCCCC

InChI:

InChI=1/C11H15N5O2/c1-2-3-4-5-7(17)14-11-15-9-8(10(18)16-11)12-6-13-9/h6H,2-5H2,1H3,(H3,12,13,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.711 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -3.24317	SlogP: 0.8371	Reactive groups: 0

Topological Properties
Globularity: 0.0139073	Sterimol/B1: 2.37466	Sterimol/B2: 2.3772	Sterimol/B3: 3.81355
Sterimol/B4: 4.54499	Sterimol/L: 16.272

Surface and Volume Properties
Accessible surface: 488.278	Positive charged surface: 357.708	Negative charged surface: 130.571	Volume: 229.125
Hydrophobic surface: 279.876	Hydrophilic surface: 208.402

Pharmacophoric Properties
Hydrogen bond donors: 4	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.