MMsINC Database Search


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MMsINC code: MMs01179846

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C(N(Cc1nccn1C)C1CC1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C17H18N4O/c1-20-9-8-18-16(20)11-21(13-6-7-13)17(22)15-10-12-4-2-3-5-14(12)19-15/h2-5,8-10,13,19H,6-7,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.863 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -2.51817	SlogP: 3.3318	Reactive groups: 0

Topological Properties
Globularity: 0.128984	Sterimol/B1: 2.39288	Sterimol/B2: 2.57145	Sterimol/B3: 5.69133
Sterimol/B4: 8.08158	Sterimol/L: 13.7873

Surface and Volume Properties
Accessible surface: 512.054	Positive charged surface: 338.284	Negative charged surface: 167.722	Volume: 290
Hydrophobic surface: 424.427	Hydrophilic surface: 87.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.