MMsINC Database Search


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MMsINC code: MMs02828357

Type: Neutral
Formula: C₁₂H₁₆N₆O

SMILES:

OCC1CCC(n2c3nc(nc(N)c3nc2)N)C=C1

InChI:

InChI=1/C12H16N6O/c13-10-9-11(17-12(14)16-10)18(6-15-9)8-3-1-7(5-19)2-4-8/h1,3,6-8,19H,2,4-5H2,(H4,13,14,16,17)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1791 kcal/mol

Physical Properties
Molecular Weight: 260.301 g/mol	logS: -2.33285	SlogP: 0.5858	Reactive groups: 0

Topological Properties
Globularity: 0.0790935	Sterimol/B1: 3.53213	Sterimol/B2: 3.72673	Sterimol/B3: 3.78427
Sterimol/B4: 5.37667	Sterimol/L: 14.2715

Surface and Volume Properties
Accessible surface: 473.138	Positive charged surface: 364.946	Negative charged surface: 108.192	Volume: 239.25
Hydrophobic surface: 196.119	Hydrophilic surface: 277.019

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.