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MMsINC code: MMs01527819

Type: Neutral
Formula: C₁₅H₁₆N₄O₃

SMILES:

O=C1NC(=O)N(c2ncn(c12)CCOC)Cc1ccccc1

InChI:

InChI=1/C15H16N4O3/c1-22-8-7-18-10-16-13-12(18)14(20)17-15(21)19(13)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.781967 kcal/mol

Physical Properties
Molecular Weight: 300.318 g/mol	logS: -2.70486	SlogP: 1.9323	Reactive groups: 0

Topological Properties
Globularity: 0.145325	Sterimol/B1: 2.49592	Sterimol/B2: 3.37711	Sterimol/B3: 5.62841
Sterimol/B4: 6.00326	Sterimol/L: 14.8538

Surface and Volume Properties
Accessible surface: 526.616	Positive charged surface: 374.512	Negative charged surface: 152.103	Volume: 278.5
Hydrophobic surface: 393.657	Hydrophilic surface: 132.959

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

MMs01527820
ENAMINE-ZINC03886298