MMsINC Database Search


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MMsINC code: MMs03924867

Type: Ionized
Formula: C₇H₁₁N₄O₅-

SMILES:

O=C([O-])C(NC=O)CCCC(N[N+](=O)[O-])=N

InChI:

InChI=1/C7H12N4O5/c8-6(10-11(15)16)3-1-2-5(7(13)14)9-4-12/h4-5H,1-3H2,(H2,8,10)(H,9,12)(H,13,14)/p-1/t5-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.500025 kcal/mol

Physical Properties
Molecular Weight: 231.188 g/mol	logS: -1.4471	SlogP: -2.22023	Reactive groups: 1

Topological Properties
Globularity: 0.145945	Sterimol/B1: 3.15154	Sterimol/B2: 3.57799	Sterimol/B3: 3.57998
Sterimol/B4: 4.72926	Sterimol/L: 12.7511

Surface and Volume Properties
Accessible surface: 425.546	Positive charged surface: 216.156	Negative charged surface: 209.39	Volume: 189.625
Hydrophobic surface: 110.084	Hydrophilic surface: 315.462

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03924866
SIAL-ZINC04763057