MMsINC Database Search


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MMsINC code: MMs03080240

Type: Neutral
Formula: C₉H₁₄N₄O₇

SMILES:

O=C1NC(=O)NC(NCC(O)C(O)C(O)CO)=C1N=O

InChI:

InChI=1/C9H14N4O7/c14-2-4(16)6(17)3(15)1-10-7-5(13-20)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8783 kcal/mol

Physical Properties
Molecular Weight: 290.232 g/mol	logS: -0.21756	SlogP: -3.5741	Reactive groups: 0

Topological Properties
Globularity: 0.045722	Sterimol/B1: 3.21755	Sterimol/B2: 3.32387	Sterimol/B3: 4.43901
Sterimol/B4: 5.01292	Sterimol/L: 15.9312

Surface and Volume Properties
Accessible surface: 479.456	Positive charged surface: 287.35	Negative charged surface: 192.106	Volume: 230.875
Hydrophobic surface: 148.885	Hydrophilic surface: 330.571

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.