MMsINC Database Search


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MMsINC code: MMs02305001

Type: Neutral
Formula: C₁₄H₁₄N₄O₃

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)C(O)c1ccccc1)C

InChI:

InChI=1/C14H14N4O3/c1-17-12-9(13(20)18(2)14(17)21)15-11(16-12)10(19)8-6-4-3-5-7-8/h3-7,10,19H,1-2H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.666 kcal/mol

Physical Properties
Molecular Weight: 286.291 g/mol	logS: -2.16506	SlogP: 1.2287	Reactive groups: 0

Topological Properties
Globularity: 0.0987299	Sterimol/B1: 2.04634	Sterimol/B2: 3.54925	Sterimol/B3: 4.43211
Sterimol/B4: 7.09464	Sterimol/L: 14.1275

Surface and Volume Properties
Accessible surface: 499.063	Positive charged surface: 334.591	Negative charged surface: 164.471	Volume: 256.125
Hydrophobic surface: 349.098	Hydrophilic surface: 149.965

Pharmacophoric Properties
Hydrogen bond donors: 3	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.