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MMsINC code: MMs03322657

Type: Neutral
Formula: C₁₁H₁₀N₅O₄-

SMILES:

O1C(CC#N)C(O)C([O-])C1n1c2NC=NC(=O)c2nc1

InChI:

InChI=1/C11H10N5O4/c12-2-1-5-7(17)8(18)11(20-5)16-4-15-6-9(16)13-3-14-10(6)19/h3-5,7-8,11,17H,1H2,(H,13,14,19)/q-1/t5-,7+,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7479 kcal/mol

Physical Properties
Molecular Weight: 276.232 g/mol	logS: -1.14808	SlogP: -0.456316	Reactive groups: 0

Topological Properties
Globularity: 0.119711	Sterimol/B1: 2.47342	Sterimol/B2: 3.01086	Sterimol/B3: 4.24173
Sterimol/B4: 5.89071	Sterimol/L: 12.9966

Surface and Volume Properties
Accessible surface: 447.595	Positive charged surface: 269.911	Negative charged surface: 177.683	Volume: 226.25
Hydrophobic surface: 172.185	Hydrophilic surface: 275.41

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	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.