MMsINC Database Search


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MMsINC code: MMs03465259

Type: Neutral
Formula: C₇H₁₅N₃O₃

SMILES:

OC(=O)C(N)CC[N+]([O-])=NCCC

InChI:

InChI=1/C7H15N3O3/c1-2-4-9-10(13)5-3-6(8)7(11)12/h6H,2-5,8H2,1H3,(H,11,12)/b10-9-/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8455 kcal/mol

Physical Properties
Molecular Weight: 189.215 g/mol	logS: -0.3812	SlogP: 0.1609	Reactive groups: 0

Topological Properties
Globularity: 0.0552376	Sterimol/B1: 3.0928	Sterimol/B2: 3.23204	Sterimol/B3: 3.66137
Sterimol/B4: 4.21502	Sterimol/L: 13.4117

Surface and Volume Properties
Accessible surface: 420.2	Positive charged surface: 278.468	Negative charged surface: 141.732	Volume: 180.625
Hydrophobic surface: 210.765	Hydrophilic surface: 209.435

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.