MMsINC Database Search


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MMsINC code: MMs00966740

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O(C)c1cc(NC2N(C(=O)c3c2cccc3)c2cccnc2)ccc1

InChI:

InChI=1/C20H17N3O2/c1-25-16-8-4-6-14(12-16)22-19-17-9-2-3-10-18(17)20(24)23(19)15-7-5-11-21-13-15/h2-13,19,22H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.053 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -3.63505	SlogP: 3.9568	Reactive groups: 0

Topological Properties
Globularity: 0.115179	Sterimol/B1: 2.46519	Sterimol/B2: 4.14336	Sterimol/B3: 5.93546
Sterimol/B4: 8.68371	Sterimol/L: 14.3009

Surface and Volume Properties
Accessible surface: 560.542	Positive charged surface: 365.368	Negative charged surface: 195.174	Volume: 318
Hydrophobic surface: 487.802	Hydrophilic surface: 72.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.