MMsINC Database Search


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MMsINC code: MMs02462351

Type: Ionized
Formula: C₇H₁₅N₄O₅+

SMILES:

O1C(CO)C(O)C(O)C1NC(=O)NC(=[NH2+])N

InChI:

InChI=1/C7H14N4O5/c8-6(9)11-7(15)10-5-4(14)3(13)2(1-12)16-5/h2-5,12-14H,1H2,(H5,8,9,10,11,15)/p+1/t2-,3+,4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-72.2643 kcal/mol

Physical Properties
Molecular Weight: 235.22 g/mol	logS: 0.32019	SlogP: -5.2016	Reactive groups: 0

Topological Properties
Globularity: 0.0706495	Sterimol/B1: 2.95594	Sterimol/B2: 3.12624	Sterimol/B3: 3.51845
Sterimol/B4: 5.48342	Sterimol/L: 12.7552

Surface and Volume Properties
Accessible surface: 427.127	Positive charged surface: 325.987	Negative charged surface: 101.14	Volume: 196.5
Hydrophobic surface: 107.718	Hydrophilic surface: 319.409

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 3
Chiral centers: 4

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

search links for this molecule:

Parent related molecule:

MMs02462350
NCID-ZINC05438041