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MMsINC code: MMs03204408

Type: Neutral
Formula: C₁₁H₁₅N₄O₅+

SMILES:

O1C(CO)C(O)C(O)C1[n+]1c2NC=NC(=O)c2n(c1)C

InChI:

InChI=1/C11H14N4O5/c1-14-4-15(9-6(14)10(19)13-3-12-9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/p+1/t5-,7-,8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4575 kcal/mol

Physical Properties
Molecular Weight: 283.264 g/mol	logS: -0.48435	SlogP: -2.0272	Reactive groups: 0

Topological Properties
Globularity: 0.120956	Sterimol/B1: 2.06653	Sterimol/B2: 3.30611	Sterimol/B3: 3.56626
Sterimol/B4: 7.31936	Sterimol/L: 12.5311

Surface and Volume Properties
Accessible surface: 464.686	Positive charged surface: 371.157	Negative charged surface: 93.5293	Volume: 238.5
Hydrophobic surface: 172.723	Hydrophilic surface: 291.963

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 3
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

MMs03204409
PUBCHEM-ZINC05116716