MMsINC Database Search


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MMsINC code: MMs00670510

Type: Neutral
Formula: C₂₂H₁₉N₇O

SMILES:

O=C1N(N(C)C(C)=C1Nc1ncnc2n(ncc12)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19N7O/c1-15-19(22(30)29(27(15)2)17-11-7-4-8-12-17)26-20-18-13-25-28(21(18)24-14-23-20)16-9-5-3-6-10-16/h3-14H,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.795 kcal/mol

Physical Properties
Molecular Weight: 397.442 g/mol	logS: -5.61698	SlogP: 3.3525	Reactive groups: 0

Topological Properties
Globularity: 0.0444254	Sterimol/B1: 2.18506	Sterimol/B2: 2.94617	Sterimol/B3: 4.39829
Sterimol/B4: 9.07572	Sterimol/L: 19.7241

Surface and Volume Properties
Accessible surface: 670.121	Positive charged surface: 421.271	Negative charged surface: 243.158	Volume: 374.75
Hydrophobic surface: 574.613	Hydrophilic surface: 95.508

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.