MMsINC Database Search


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MMsINC code: MMs01898108

Type: Neutral
Formula: C₁₆H₁₆N₄O₃

SMILES:

O=C\1N(CCCC)C(=O)NC(=O)/C/1=C\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H16N4O3/c1-2-3-8-20-15(22)10(14(21)19-16(20)23)9-13-17-11-6-4-5-7-12(11)18-13/h4-7,9H,2-3,8H2,1H3,(H,17,18)(H,19,21,23)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.76988 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -4.00083	SlogP: 1.8248	Reactive groups: 0

Topological Properties
Globularity: 0.0577268	Sterimol/B1: 2.31389	Sterimol/B2: 2.38727	Sterimol/B3: 3.81437
Sterimol/B4: 9.52508	Sterimol/L: 13.8463

Surface and Volume Properties
Accessible surface: 547.03	Positive charged surface: 347.608	Negative charged surface: 199.422	Volume: 286.625
Hydrophobic surface: 359.915	Hydrophilic surface: 187.115

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.