MMsINC Database Search


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MMsINC code: MMs00588722

Type: Neutral
Formula: C₁₅H₁₂N₄O₅

SMILES:

O=C1NC(=O)NC=C1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1

InChI:

InChI=1/C15H12N4O5/c20-11-5-6-12(21)19(11)9-3-1-8(2-4-9)13(22)17-10-7-16-15(24)18-14(10)23/h1-4,7H,5-6H2,(H,17,22)(H2,16,18,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7409 kcal/mol

Physical Properties
Molecular Weight: 328.284 g/mol	logS: -2.81516	SlogP: -0.2494	Reactive groups: 0

Topological Properties
Globularity: 0.0425153	Sterimol/B1: 2.40666	Sterimol/B2: 3.45018	Sterimol/B3: 4.54233
Sterimol/B4: 4.99093	Sterimol/L: 17.7386

Surface and Volume Properties
Accessible surface: 536.945	Positive charged surface: 290.632	Negative charged surface: 246.313	Volume: 272.125
Hydrophobic surface: 269.926	Hydrophilic surface: 267.019

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.