MMsINC Database Search


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MMsINC code: MMs03741162

Type: Neutral
Formula: C₁₄H₁₀N₄O₃

SMILES:

O=C1N(C(=O)c2ncncc12)c1ccc(cc1)C(=O)NC

InChI:

InChI=1/C14H10N4O3/c1-15-12(19)8-2-4-9(5-3-8)18-13(20)10-6-16-7-17-11(10)14(18)21/h2-7H,1H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0151 kcal/mol

Physical Properties
Molecular Weight: 282.259 g/mol	logS: -2.9605	SlogP: 0.6368	Reactive groups: 0

Topological Properties
Globularity: 0.0030404	Sterimol/B1: 2.37434	Sterimol/B2: 2.37566	Sterimol/B3: 3.60057
Sterimol/B4: 4.55416	Sterimol/L: 16.7886

Surface and Volume Properties
Accessible surface: 483.972	Positive charged surface: 311.814	Negative charged surface: 172.158	Volume: 246.5
Hydrophobic surface: 285.125	Hydrophilic surface: 198.847

Pharmacophoric Properties
Hydrogen bond donors: 1	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.