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MMsINC code: MMs03608567

Type: Neutral
Formula: C₁₆H₂₃N₅O₄

SMILES:

O=C(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)C(NC(=O)N)C(C)C

InChI:

InChI=1/C16H23N5O4/c1-11(2)14(18-16(17)23)15(22)20-9-7-19(8-10-20)12-3-5-13(6-4-12)21(24)25/h3-6,11,14H,7-10H2,1-2H3,(H3,17,18,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.931 kcal/mol

Physical Properties
Molecular Weight: 349.391 g/mol	logS: -3.16847	SlogP: 0.9363	Reactive groups: 0

Topological Properties
Globularity: 0.0729713	Sterimol/B1: 2.23194	Sterimol/B2: 2.76922	Sterimol/B3: 4.4789
Sterimol/B4: 6.58044	Sterimol/L: 18.1941

Surface and Volume Properties
Accessible surface: 572.768	Positive charged surface: 348.661	Negative charged surface: 224.108	Volume: 318.625
Hydrophobic surface: 313.808	Hydrophilic surface: 258.96

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.