MMsINC Database Search


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MMsINC code: MMs02519808

Type: Neutral
Formula: C₈H₂₁N₇O₂

SMILES:

O=[N+]([O-])\N=C(\NCCCC(N)CNCCN)/N

InChI:

InChI=1/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.6254 kcal/mol

Physical Properties
Molecular Weight: 247.303 g/mol	logS: -0.23092	SlogP: -2.2618	Reactive groups: 1

Topological Properties
Globularity: 0.0286959	Sterimol/B1: 3.08936	Sterimol/B2: 3.29789	Sterimol/B3: 3.8471
Sterimol/B4: 3.96458	Sterimol/L: 17.4533

Surface and Volume Properties
Accessible surface: 516.284	Positive charged surface: 369.05	Negative charged surface: 147.233	Volume: 235.125
Hydrophobic surface: 210.227	Hydrophilic surface: 306.057

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

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

MMs02519809
NCID-ZINC06041624