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MMsINC code: MMs03078581

Type: Neutral
Formula: C₁₁H₁₅N₄O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2NC=NCC(O)c2nc1

InChI:

InChI=1/C11H15N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-18H,1-2H2,(H,12,13)/q-1/t5-,6-,8+,9+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2785 kcal/mol

Physical Properties
Molecular Weight: 283.264 g/mol	logS: -0.0964	SlogP: -1.389	Reactive groups: 0

Topological Properties
Globularity: 0.132764	Sterimol/B1: 2.26731	Sterimol/B2: 3.02858	Sterimol/B3: 4.28043
Sterimol/B4: 6.50263	Sterimol/L: 12.4271

Surface and Volume Properties
Accessible surface: 447.37	Positive charged surface: 315.518	Negative charged surface: 131.851	Volume: 236.75
Hydrophobic surface: 254.008	Hydrophilic surface: 193.362

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 5

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.