MMsINC Database Search


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MMsINC code: MMs03395871

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O(C)c1ccc(cc1)/C(=N/NC(=O)c1cc2[nH]cnc2cc1)/C

InChI:

InChI=1/C17H16N4O2/c1-11(12-3-6-14(23-2)7-4-12)20-21-17(22)13-5-8-15-16(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)=110.961 kcal/mol

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

Topological Properties
Globularity: 0.0253139	Sterimol/B1: 2.38115	Sterimol/B2: 2.68043	Sterimol/B3: 3.30953
Sterimol/B4: 9.26872	Sterimol/L: 16.2486

Surface and Volume Properties
Accessible surface: 554.389	Positive charged surface: 362.24	Negative charged surface: 192.149	Volume: 292
Hydrophobic surface: 429.19	Hydrophilic surface: 125.199

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.