MMsINC Database Search


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MMsINC code: MMs02515636

Type: Neutral
Formula: C₁₃H₁₆N₆O

SMILES:

OC\C(=C/CNc1ncnc2n(cnc12)CCC#N)\C

InChI:

InChI=1/C13H16N6O/c1-10(7-20)3-5-15-12-11-13(17-8-16-12)19(9-18-11)6-2-4-14/h3,8-9,20H,2,5-7H2,1H3,(H,15,16,17)/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7149 kcal/mol

Physical Properties
Molecular Weight: 272.312 g/mol	logS: -2.05319	SlogP: 1.35688	Reactive groups: 0

Topological Properties
Globularity: 0.046065	Sterimol/B1: 2.17	Sterimol/B2: 3.51941	Sterimol/B3: 4.23893
Sterimol/B4: 5.63616	Sterimol/L: 17.9844

Surface and Volume Properties
Accessible surface: 537.933	Positive charged surface: 410.229	Negative charged surface: 127.704	Volume: 261.125
Hydrophobic surface: 285.683	Hydrophilic surface: 252.25

Pharmacophoric Properties
Hydrogen bond donors: 2	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.