MMsINC Database Search


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MMsINC code: MMs03698148

Type: Neutral
Formula: C₈H₁₁N₇O₂

SMILES:

OC(=O)C(N)Cc1ncn(c1)-c1nc([nH]n1)N

InChI:

InChI=1/C8H11N7O2/c9-5(6(16)17)1-4-2-15(3-11-4)8-12-7(10)13-14-8/h2-3,5H,1,9H2,(H,16,17)(H3,10,12,13,14)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1292 kcal/mol

Physical Properties
Molecular Weight: 237.223 g/mol	logS: -1.10498	SlogP: -1.47303	Reactive groups: 0

Topological Properties
Globularity: 0.0467832	Sterimol/B1: 2.63004	Sterimol/B2: 2.8329	Sterimol/B3: 4.26077
Sterimol/B4: 4.41509	Sterimol/L: 15.6812

Surface and Volume Properties
Accessible surface: 449.609	Positive charged surface: 323.284	Negative charged surface: 126.325	Volume: 202.25
Hydrophobic surface: 112.92	Hydrophilic surface: 336.689

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.