MMsINC Database Search


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MMsINC code: MMs03781917

Type: Neutral
Formula: C₇H₁₆N₄O₄

SMILES:

OC1C(N=C(N)N)C(O)C(O)C(O)C1N

InChI:

InChI=1/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/t1-,2+,3-,4+,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2291 kcal/mol

Physical Properties
Molecular Weight: 220.229 g/mol	logS: 1.05888	SlogP: -4.5871	Reactive groups: 0

Topological Properties
Globularity: 0.136401	Sterimol/B1: 2.93443	Sterimol/B2: 3.28945	Sterimol/B3: 3.32552
Sterimol/B4: 5.8075	Sterimol/L: 11.7751

Surface and Volume Properties
Accessible surface: 401.052	Positive charged surface: 308.999	Negative charged surface: 92.0534	Volume: 187
Hydrophobic surface: 68.5687	Hydrophilic surface: 332.4833

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 6

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03781918
PUBCHEM-ZINC06523847