MMsINC Database Search


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MMsINC code: MMs02404333

Type: Neutral
Formula: C₁₀H₁₄N₆O₃

SMILES:

O1C(CO)C(O)CC1n1c2ncnc(N)c2nc1N

InChI:

InChI=1/C10H14N6O3/c11-8-7-9(14-3-13-8)16(10(12)15-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,15)(H2,11,13,14)/t4-,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1373 kcal/mol

Physical Properties
Molecular Weight: 266.261 g/mol	logS: -1.68961	SlogP: -1.2731	Reactive groups: 0

Topological Properties
Globularity: 0.111372	Sterimol/B1: 2.48224	Sterimol/B2: 3.45734	Sterimol/B3: 4.54528
Sterimol/B4: 6.38782	Sterimol/L: 13.7625

Surface and Volume Properties
Accessible surface: 459.139	Positive charged surface: 360.032	Negative charged surface: 99.1073	Volume: 227.5
Hydrophobic surface: 150.265	Hydrophilic surface: 308.874

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.