MMsINC Database Search


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MMsINC code: MMs02423112

Type: Neutral
Formula: C₁₃H₁₈N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(N(C)C)c2cc1

InChI:

InChI=1/C13H18N4O4/c1-16(2)11-7-3-4-17(12(7)15-6-14-11)13-10(20)9(19)8(5-18)21-13/h3-4,6,8-10,13,18-20H,5H2,1-2H3/t8-,9+,10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.751 kcal/mol

Physical Properties
Molecular Weight: 294.311 g/mol	logS: -1.51197	SlogP: -0.7957	Reactive groups: 0

Topological Properties
Globularity: 0.0564256	Sterimol/B1: 2.63881	Sterimol/B2: 4.12444	Sterimol/B3: 4.35016
Sterimol/B4: 4.76534	Sterimol/L: 14.2301

Surface and Volume Properties
Accessible surface: 498.63	Positive charged surface: 402.099	Negative charged surface: 91.6617	Volume: 264
Hydrophobic surface: 296.86	Hydrophilic surface: 201.77

Pharmacophoric Properties
Hydrogen bond donors: 3	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.