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MMsINC code: MMs03504473

Type: Ionized
Formula: C₁₀H₁₁N₄O₅-

SMILES:

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

InChI:

InChI=1/C10H11N4O5/c1-3-5(15)6(16)9(19-3)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15H,1H3,(H2,12,13,17,18)/q-1/t3-,5-,6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9263 kcal/mol

Physical Properties
Molecular Weight: 267.221 g/mol	logS: -1.06617	SlogP: -0.6688	Reactive groups: 0

Topological Properties
Globularity: 0.0839888	Sterimol/B1: 2.21327	Sterimol/B2: 3.18318	Sterimol/B3: 4.30468
Sterimol/B4: 5.48629	Sterimol/L: 12.3607

Surface and Volume Properties
Accessible surface: 428.557	Positive charged surface: 254.513	Negative charged surface: 174.044	Volume: 214
Hydrophobic surface: 174.37	Hydrophilic surface: 254.187

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs03504472
PUBCHEM-ZINC06031843