MMsINC Database Search


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MMsINC code: MMs00566619

Type: Neutral
Formula: C₁₆H₁₄N₄O₃

SMILES:

O(CCNC(=O)C1=NNC(=O)C=C1)c1c2ncccc2ccc1

InChI:

InChI=1/C16H14N4O3/c21-14-7-6-12(19-20-14)16(22)18-9-10-23-13-5-1-3-11-4-2-8-17-15(11)13/h1-8H,9-10H2,(H,18,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.938 kcal/mol

Physical Properties
Molecular Weight: 310.313 g/mol	logS: -3.56164	SlogP: 0.7718	Reactive groups: 0

Topological Properties
Globularity: 0.0704691	Sterimol/B1: 2.19688	Sterimol/B2: 3.20282	Sterimol/B3: 4.65276
Sterimol/B4: 6.71589	Sterimol/L: 16.0051

Surface and Volume Properties
Accessible surface: 557.128	Positive charged surface: 340.057	Negative charged surface: 211.535	Volume: 279.625
Hydrophobic surface: 384.488	Hydrophilic surface: 172.64

Pharmacophoric Properties
Hydrogen bond donors: 2	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.