MMsINC Database Search


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MMsINC code: MMs01025696

Type: Neutral
Formula: C₁₉H₂₁N₅O₃

SMILES:

O=C1N(CCC1)CCCNC(=O)CN1c2ncccc2-n2c(ccc2)C1=O

InChI:

InChI=1/C19H21N5O3/c25-16(20-9-4-11-22-10-3-7-17(22)26)13-24-18-14(5-1-8-21-18)23-12-2-6-15(23)19(24)27/h1-2,5-6,8,12H,3-4,7,9-11,13H2,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9025 kcal/mol

Physical Properties
Molecular Weight: 367.409 g/mol	logS: -1.64396	SlogP: 0.9612	Reactive groups: 0

Topological Properties
Globularity: 0.0315628	Sterimol/B1: 2.41932	Sterimol/B2: 3.13241	Sterimol/B3: 3.77845
Sterimol/B4: 8.3578	Sterimol/L: 19.0874

Surface and Volume Properties
Accessible surface: 644.476	Positive charged surface: 429.712	Negative charged surface: 214.764	Volume: 343.375
Hydrophobic surface: 488.291	Hydrophilic surface: 156.185

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.