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MMsINC code: MMs02116744

Type: Neutral
Formula: C₁₃H₁₄N₆O₂

SMILES:

OC(=O)c1cnc2n(ncc2c1NCCc1[nH]cnc1)C

InChI:

InChI=1/C13H14N6O2/c1-19-12-9(6-18-19)11(10(5-16-12)13(20)21)15-3-2-8-4-14-7-17-8/h4-7H,2-3H2,1H3,(H,14,17)(H,15,16)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.715 kcal/mol

Physical Properties
Molecular Weight: 286.295 g/mol	logS: -1.8929	SlogP: 1.40337	Reactive groups: 0

Topological Properties
Globularity: 0.0842198	Sterimol/B1: 2.63489	Sterimol/B2: 2.86348	Sterimol/B3: 4.13651
Sterimol/B4: 7.95066	Sterimol/L: 14.8138

Surface and Volume Properties
Accessible surface: 512.611	Positive charged surface: 416.461	Negative charged surface: 90.8906	Volume: 259.25
Hydrophobic surface: 334.359	Hydrophilic surface: 178.252

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.