MMsINC Database Search


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MMsINC code: MMs02456648

Type: Neutral
Formula: C₇H₁₄N₄O₃

SMILES:

O1C(CN=[N+]=[N-])C(O)C(N)CC1OC

InChI:

InChI=1/C7H14N4O3/c1-13-6-2-4(8)7(12)5(14-6)3-10-11-9/h4-7,12H,2-3,8H2,1H3/t4-,5+,6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5433 kcal/mol

Physical Properties
Molecular Weight: 202.214 g/mol	logS: 0.2379	SlogP: -0.2537	Reactive groups: 1

Topological Properties
Globularity: 0.263474	Sterimol/B1: 2.07191	Sterimol/B2: 3.06032	Sterimol/B3: 3.7459
Sterimol/B4: 6.92892	Sterimol/L: 10.651

Surface and Volume Properties
Accessible surface: 385.373	Positive charged surface: 264.875	Negative charged surface: 120.498	Volume: 180.875
Hydrophobic surface: 207.792	Hydrophilic surface: 177.581

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	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

MMs02456649
NCID-ZINC05373129