MMsINC Database Search


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MMsINC code: MMs00401936

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O(C)c1cc(NC(=O)NCCn2c3ncccc3nc2C)ccc1

InChI:

InChI=1/C17H19N5O2/c1-12-20-15-7-4-8-18-16(15)22(12)10-9-19-17(23)21-13-5-3-6-14(11-13)24-2/h3-8,11H,9-10H2,1-2H3,(H2,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6628 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -3.55783	SlogP: 2.83642	Reactive groups: 0

Topological Properties
Globularity: 0.08631	Sterimol/B1: 2.20901	Sterimol/B2: 2.56577	Sterimol/B3: 5.26413
Sterimol/B4: 7.68523	Sterimol/L: 17.5903

Surface and Volume Properties
Accessible surface: 603.78	Positive charged surface: 427.76	Negative charged surface: 176.02	Volume: 312
Hydrophobic surface: 493.069	Hydrophilic surface: 110.711

Pharmacophoric Properties
Hydrogen bond donors: 2	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.