MMsINC Database Search


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MMsINC code: MMs03287673

Type: Neutral
Formula: C₁₁H₁₃N₅O₂

SMILES:

OC1C(O)C(n2c3ncnc(N)c3nc2)C=C1C

InChI:

InChI=1/C11H13N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h2-4,6,8-9,17-18H,1H3,(H2,12,13,14)/t6-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7783 kcal/mol

Physical Properties
Molecular Weight: 247.258 g/mol	logS: -1.66462	SlogP: -0.2732	Reactive groups: 0

Topological Properties
Globularity: 0.125667	Sterimol/B1: 2.4867	Sterimol/B2: 2.88387	Sterimol/B3: 5.21987
Sterimol/B4: 5.53159	Sterimol/L: 13.5573

Surface and Volume Properties
Accessible surface: 450.208	Positive charged surface: 339.21	Negative charged surface: 110.998	Volume: 220
Hydrophobic surface: 196.026	Hydrophilic surface: 254.182

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.