MMsINC Database Search


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MMsINC code: MMs02119085

Type: Ionized
Formula: C₁₂H₁₇N₄O₃+

SMILES:

O=C(N)c1cc(N2CC[NH+](CC2)C)ccc1[N+](=O)[O-]

InChI:

InChI=1/C12H16N4O3/c1-14-4-6-15(7-5-14)9-2-3-11(16(18)19)10(8-9)12(13)17/h2-3,8H,4-7H2,1H3,(H2,13,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5262 kcal/mol

Physical Properties
Molecular Weight: 265.293 g/mol	logS: -2.37698	SlogP: -0.9716	Reactive groups: 0

Topological Properties
Globularity: 0.0748647	Sterimol/B1: 2.71396	Sterimol/B2: 4.15888	Sterimol/B3: 4.44949
Sterimol/B4: 5.12148	Sterimol/L: 14.2192

Surface and Volume Properties
Accessible surface: 482.763	Positive charged surface: 332.362	Negative charged surface: 150.401	Volume: 246.875
Hydrophobic surface: 251.468	Hydrophilic surface: 231.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs02119084
KEYORGANICS-ZINC04050912