MMsINC Database Search


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MMsINC code: MMs02388148

Type: Neutral
Formula: C₁₁H₁₄N₄O₂

SMILES:

OC1CCCCC1n1c2N=CNC(=O)c2nc1

InChI:

InChI=1/C11H14N4O2/c16-8-4-2-1-3-7(8)15-6-14-9-10(15)12-5-13-11(9)17/h5-8,16H,1-4H2,(H,12,13,17)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3429 kcal/mol

Physical Properties
Molecular Weight: 234.259 g/mol	logS: -1.80352	SlogP: 0.8578	Reactive groups: 0

Topological Properties
Globularity: 0.185411	Sterimol/B1: 2.77495	Sterimol/B2: 3.37126	Sterimol/B3: 4.16899
Sterimol/B4: 4.76004	Sterimol/L: 12.0303

Surface and Volume Properties
Accessible surface: 413.426	Positive charged surface: 295.303	Negative charged surface: 118.123	Volume: 209.25
Hydrophobic surface: 226.953	Hydrophilic surface: 186.473

Pharmacophoric Properties
Hydrogen bond donors: 2	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.