MMsINC Database Search


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MMsINC code: MMs02127278

Type: Ionized
Formula: C₁₂H₁₇N₄O₄-

SMILES:

O=C1N(C)C(=O)N(C=2NCN(CC1=2)CCCC(=O)[O-])C

InChI:

InChI=1/C12H18N4O4/c1-14-10-8(11(19)15(2)12(14)20)6-16(7-13-10)5-3-4-9(17)18/h13H,3-7H2,1-2H3,(H,17,18)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-32.6494 kcal/mol

Physical Properties
Molecular Weight: 281.292 g/mol	logS: -0.42457	SlogP: -1.8854	Reactive groups: 0

Topological Properties
Globularity: 0.0293213	Sterimol/B1: 1.969	Sterimol/B2: 2.84977	Sterimol/B3: 2.97617
Sterimol/B4: 7.14247	Sterimol/L: 16.0931

Surface and Volume Properties
Accessible surface: 495.688	Positive charged surface: 361.451	Negative charged surface: 134.237	Volume: 254
Hydrophobic surface: 289.322	Hydrophilic surface: 206.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02127277
MAYBRIDGE-ZINC00070169