MMsINC Database Search


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MMsINC code: MMs02182413

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C1N(N)C(=O)c2c1c(c1c([nH]c3c1cccc3)c2C)C

InChI:

InChI=1/C16H13N3O2/c1-7-11-9-5-3-4-6-10(9)18-14(11)8(2)13-12(7)15(20)19(17)16(13)21/h3-6,18H,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5132 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -4.79162	SlogP: 2.40764	Reactive groups: 0

Topological Properties
Globularity: 0.0107252	Sterimol/B1: 2.04124	Sterimol/B2: 2.51422	Sterimol/B3: 2.55253
Sterimol/B4: 7.71644	Sterimol/L: 14.7185

Surface and Volume Properties
Accessible surface: 473.11	Positive charged surface: 261.134	Negative charged surface: 199.506	Volume: 256.375
Hydrophobic surface: 315.232	Hydrophilic surface: 157.878

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.