MMsINC Database Search


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MMsINC code: MMs02423109

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)=137.778 kcal/mol

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

Topological Properties
Globularity: 0.0807094	Sterimol/B1: 3.2768	Sterimol/B2: 3.97149	Sterimol/B3: 4.45972
Sterimol/B4: 4.93042	Sterimol/L: 15.193

Surface and Volume Properties
Accessible surface: 510.474	Positive charged surface: 418.134	Negative charged surface: 88.0343	Volume: 267.5
Hydrophobic surface: 312.46	Hydrophilic surface: 198.014

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.