MMsINC Database Search


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MMsINC code: MMs01959788

Type: Neutral
Formula: C₁₆H₁₄N₄O₃

SMILES:

O=C1N(C(C(=O)Nc2ncccc2)C)C(=O)Nc2c1cccc2

InChI:

InChI=1/C16H14N4O3/c1-10(14(21)19-13-8-4-5-9-17-13)20-15(22)11-6-2-3-7-12(11)18-16(20)23/h2-10H,1H3,(H,18,23)(H,17,19,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1412 kcal/mol

Physical Properties
Molecular Weight: 310.313 g/mol	logS: -3.20867	SlogP: 2.0965	Reactive groups: 0

Topological Properties
Globularity: 0.0767963	Sterimol/B1: 2.19884	Sterimol/B2: 2.47109	Sterimol/B3: 5.02326
Sterimol/B4: 7.05121	Sterimol/L: 16.5546

Surface and Volume Properties
Accessible surface: 528.049	Positive charged surface: 318.59	Negative charged surface: 209.459	Volume: 277.625
Hydrophobic surface: 384.894	Hydrophilic surface: 143.155

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.