MMsINC Database Search


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MMsINC code: MMs02479678

Type: Neutral
Formula: C₁₃H₁₈N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(c2nc1)CCC

InChI:

InChI=1/C13H18N4O4/c1-2-3-7-9-12(15-5-14-7)17(6-16-9)13-11(20)10(19)8(4-18)21-13/h5-6,8,10-11,13,18-20H,2-4H2,1H3/t8-,10+,11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6389 kcal/mol

Physical Properties
Molecular Weight: 294.311 g/mol	logS: -1.96092	SlogP: -0.51423	Reactive groups: 0

Topological Properties
Globularity: 0.053145	Sterimol/B1: 3.03127	Sterimol/B2: 3.27173	Sterimol/B3: 3.41929
Sterimol/B4: 6.61116	Sterimol/L: 15.6327

Surface and Volume Properties
Accessible surface: 525.149	Positive charged surface: 407.866	Negative charged surface: 117.283	Volume: 267.125
Hydrophobic surface: 292.378	Hydrophilic surface: 232.771

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs02479679
NCID-ZINC05606067