MMsINC Database Search


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MMsINC code: MMs01028183

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(N=Cn2c1ccc2)C(C(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C17H18N4O2/c1-12(14-7-4-3-5-8-14)19-16(22)13(2)21-17(23)15-9-6-10-20(15)11-18-21/h3-13H,1-2H3,(H,19,22)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7587 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -3.14918	SlogP: 2.0967	Reactive groups: 0

Topological Properties
Globularity: 0.0834801	Sterimol/B1: 2.19215	Sterimol/B2: 2.31091	Sterimol/B3: 5.80611
Sterimol/B4: 5.85868	Sterimol/L: 17.9185

Surface and Volume Properties
Accessible surface: 568.535	Positive charged surface: 329.206	Negative charged surface: 239.328	Volume: 302.875
Hydrophobic surface: 411.61	Hydrophilic surface: 156.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.