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MMsINC code: MMs01908606

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O(C)c1cc(ccc1)/C(=N/NC(=O)c1cc2[nH]cnc2cc1)/C

InChI:

InChI=1/C17H16N4O2/c1-11(12-4-3-5-14(8-12)23-2)20-21-17(22)13-6-7-15-16(9-13)19-10-18-15/h3-10H,1-2H3,(H,18,19)(H,21,22)/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.472 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -4.31439	SlogP: 2.7255	Reactive groups: 0

Topological Properties
Globularity: 0.0283741	Sterimol/B1: 2.40435	Sterimol/B2: 2.57465	Sterimol/B3: 3.49883
Sterimol/B4: 8.21703	Sterimol/L: 16.8902

Surface and Volume Properties
Accessible surface: 554.149	Positive charged surface: 361.812	Negative charged surface: 192.337	Volume: 291.5
Hydrophobic surface: 429.183	Hydrophilic surface: 124.966

Pharmacophoric Properties
Hydrogen bond donors: 3	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.