MMsINC Database Search


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MMsINC code: MMs03102518

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O(C)c1ccc(cc1)CC(/C(=N\O)/N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H18N4O2/c1-23-12-8-6-11(7-9-12)10-13(16(18)21-22)17-19-14-4-2-3-5-15(14)20-17/h2-9,13,22H,10H2,1H3,(H2,18,21)(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5907 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -3.51952	SlogP: 2.64417	Reactive groups: 0

Topological Properties
Globularity: 0.0389586	Sterimol/B1: 2.87653	Sterimol/B2: 3.64116	Sterimol/B3: 4.59875
Sterimol/B4: 5.33113	Sterimol/L: 17.8956

Surface and Volume Properties
Accessible surface: 557.747	Positive charged surface: 364.464	Negative charged surface: 193.283	Volume: 296.375
Hydrophobic surface: 416.272	Hydrophilic surface: 141.475

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.