MMsINC Database Search


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MMsINC code: MMs00966233

Type: Neutral
Formula: C₂₀H₂₃N₅O₃

SMILES:

O=C1N(CCC1)CCCNC(=O)CN1N=Cc2c(n(c3c2cccc3)C)C1=O

InChI:

InChI=1/C20H23N5O3/c1-23-16-7-3-2-6-14(16)15-12-22-25(20(28)19(15)23)13-17(26)21-9-5-11-24-10-4-8-18(24)27/h2-3,6-7,12H,4-5,8-11,13H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.576 kcal/mol

Physical Properties
Molecular Weight: 381.436 g/mol	logS: -2.79694	SlogP: 1.4559	Reactive groups: 0

Topological Properties
Globularity: 0.0288263	Sterimol/B1: 1.969	Sterimol/B2: 3.5277	Sterimol/B3: 3.55141
Sterimol/B4: 7.26139	Sterimol/L: 21.5643

Surface and Volume Properties
Accessible surface: 674.398	Positive charged surface: 473.383	Negative charged surface: 195.454	Volume: 361
Hydrophobic surface: 516.626	Hydrophilic surface: 157.772

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: no related molecules available.