MMsINC Database Search


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MMsINC code: MMs03452588

Type: Neutral
Formula: C₁₅H₁₈N₄O₄

SMILES:

OC(=O)CNC(=O)CNC(=O)C(N)Cc1[nH]c2c(c1)cccc2

InChI:

InChI=1/C15H18N4O4/c16-11(15(23)18-7-13(20)17-8-14(21)22)6-10-5-9-3-1-2-4-12(9)19-10/h1-5,11,19H,6-8,16H2,(H,17,20)(H,18,23)(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4671 kcal/mol

Physical Properties
Molecular Weight: 318.333 g/mol	logS: -1.89507	SlogP: -0.64533	Reactive groups: 0

Topological Properties
Globularity: 0.0149268	Sterimol/B1: 2.87295	Sterimol/B2: 3.10495	Sterimol/B3: 3.96415
Sterimol/B4: 5.32364	Sterimol/L: 20.4186

Surface and Volume Properties
Accessible surface: 590.49	Positive charged surface: 366.473	Negative charged surface: 218.424	Volume: 289.75
Hydrophobic surface: 318.115	Hydrophilic surface: 272.375

Pharmacophoric Properties
Hydrogen bond donors: 6	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.