MMsINC Database Search


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MMsINC code: MMs01727206

Type: Neutral
Formula: C₁₁H₁₆N₄O₄

SMILES:

O1C(CO)C(O)CC1n1c2N=CNCC(O)c2nc1

InChI:

InChI=1/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0481 kcal/mol

Physical Properties
Molecular Weight: 268.273 g/mol	logS: -0.42919	SlogP: -0.9888	Reactive groups: 0

Topological Properties
Globularity: 0.0810811	Sterimol/B1: 2.39959	Sterimol/B2: 3.51548	Sterimol/B3: 3.81913
Sterimol/B4: 6.03076	Sterimol/L: 13.8924

Surface and Volume Properties
Accessible surface: 476.207	Positive charged surface: 393.709	Negative charged surface: 82.498	Volume: 237.375
Hydrophobic surface: 246.036	Hydrophilic surface: 230.171

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.