MMsINC Database Search


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MMsINC code: MMs02434205

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O(C(=O)C1=NNCC1C(=O)N1Cc2c(nc3c(c2)cccc3)C1)C

InChI:

InChI=1/C17H16N4O3/c1-24-17(23)15-12(7-18-20-15)16(22)21-8-11-6-10-4-2-3-5-13(10)19-14(11)9-21/h2-6,12,18H,7-9H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9642 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -2.72578	SlogP: 1.3582	Reactive groups: 0

Topological Properties
Globularity: 0.0658158	Sterimol/B1: 2.23523	Sterimol/B2: 2.75623	Sterimol/B3: 4.78766
Sterimol/B4: 7.15745	Sterimol/L: 17.7094

Surface and Volume Properties
Accessible surface: 564.282	Positive charged surface: 379.353	Negative charged surface: 179.891	Volume: 294
Hydrophobic surface: 408.739	Hydrophilic surface: 155.543

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.