MMsINC Database Search


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MMsINC code: MMs02404320

Type: Neutral
Formula: C₁₁H₁₆N₆O₃

SMILES:

O1C(CO)C(O)CC1n1c2ncnc(N)c2nc1NC

InChI:

InChI=1/C11H16N6O3/c1-13-11-16-8-9(12)14-4-15-10(8)17(11)7-2-5(19)6(3-18)20-7/h4-7,18-19H,2-3H2,1H3,(H,13,16)(H2,12,14,15)/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3669 kcal/mol

Physical Properties
Molecular Weight: 280.288 g/mol	logS: -1.76519	SlogP: -0.8136	Reactive groups: 0

Topological Properties
Globularity: 0.138853	Sterimol/B1: 2.56888	Sterimol/B2: 3.45881	Sterimol/B3: 4.73145
Sterimol/B4: 8.59276	Sterimol/L: 12.4716

Surface and Volume Properties
Accessible surface: 495.7	Positive charged surface: 413.523	Negative charged surface: 82.1761	Volume: 246.75
Hydrophobic surface: 223.358	Hydrophilic surface: 272.342

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.