MMsINC Database Search


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MMsINC code: MMs00127332

Type: Neutral
Formula: C₁₅H₁₄N₄O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)c1ccccc1)C

InChI:

InChI=1/C15H14N4O3/c1-17-13-12(14(21)18(2)15(17)22)19(9-16-13)8-11(20)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.373 kcal/mol

Physical Properties
Molecular Weight: 298.302 g/mol	logS: -2.78758	SlogP: 1.6742	Reactive groups: 0

Topological Properties
Globularity: 0.0770299	Sterimol/B1: 3.37886	Sterimol/B2: 3.57173	Sterimol/B3: 3.9797
Sterimol/B4: 6.32538	Sterimol/L: 15.6847

Surface and Volume Properties
Accessible surface: 516.688	Positive charged surface: 356.365	Negative charged surface: 160.322	Volume: 269.75
Hydrophobic surface: 403.901	Hydrophilic surface: 112.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.