MMsINC Database Search


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MMsINC code: MMs02087480

Type: Neutral
Formula: C₁₅H₂₀N₄O₅

SMILES:

OC(=O)C(N1CCNCC1)CC(=O)Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C15H20N4O5/c1-10-2-3-11(19(23)24)8-12(10)17-14(20)9-13(15(21)22)18-6-4-16-5-7-18/h2-3,8,13,16H,4-7,9H2,1H3,(H,17,20)(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.35 kcal/mol

Physical Properties
Molecular Weight: 336.348 g/mol	logS: -2.2291	SlogP: 0.59022	Reactive groups: 0

Topological Properties
Globularity: 0.0858721	Sterimol/B1: 3.10565	Sterimol/B2: 3.73765	Sterimol/B3: 4.06606
Sterimol/B4: 8.14079	Sterimol/L: 13.6571

Surface and Volume Properties
Accessible surface: 556.841	Positive charged surface: 357.364	Negative charged surface: 199.477	Volume: 297.625
Hydrophobic surface: 342.793	Hydrophilic surface: 214.048

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.