MMsINC Database Search


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MMsINC code: MMs00293076

Type: Neutral
Formula: C₁₄H₁₇N₅O

SMILES:

O=C(\N=C(\Nc1nc(c2c(n1)cccc2)C)/N)CCC

InChI:

InChI=1/C14H17N5O/c1-3-6-12(20)18-13(15)19-14-16-9(2)10-7-4-5-8-11(10)17-14/h4-5,7-8H,3,6H2,1-2H3,(H3,15,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5168 kcal/mol

Physical Properties
Molecular Weight: 271.324 g/mol	logS: -4.40528	SlogP: 1.99152	Reactive groups: 0

Topological Properties
Globularity: 0.0149937	Sterimol/B1: 2.38814	Sterimol/B2: 2.55047	Sterimol/B3: 3.72925
Sterimol/B4: 7.43267	Sterimol/L: 14.8717

Surface and Volume Properties
Accessible surface: 519.358	Positive charged surface: 355.354	Negative charged surface: 158.326	Volume: 264
Hydrophobic surface: 342.394	Hydrophilic surface: 176.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.