MMsINC Database Search


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MMsINC code: MMs02740121

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

OC1(N(N=C(C1)CC)C(=O)c1ccccc1)c1ccncc1

InChI:

InChI=1/C17H17N3O2/c1-2-15-12-17(22,14-8-10-18-11-9-14)20(19-15)16(21)13-6-4-3-5-7-13/h3-11,22H,2,12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9525 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -2.56613	SlogP: 2.8503	Reactive groups: 0

Topological Properties
Globularity: 0.151761	Sterimol/B1: 2.48753	Sterimol/B2: 3.90753	Sterimol/B3: 4.59934
Sterimol/B4: 8.80724	Sterimol/L: 14.0704

Surface and Volume Properties
Accessible surface: 518.986	Positive charged surface: 342.978	Negative charged surface: 176.008	Volume: 287
Hydrophobic surface: 425.218	Hydrophilic surface: 93.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.