MMsINC Database Search


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MMsINC code: MMs01058799

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O=C(NCc1ncccc1)c1cnn(c1-n1cccc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H19N5O/c1-16-7-9-18(10-8-16)26-21(25-12-4-5-13-25)19(15-24-26)20(27)23-14-17-6-2-3-11-22-17/h2-13,15H,14H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3658 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -3.29387	SlogP: 3.56282	Reactive groups: 0

Topological Properties
Globularity: 0.0362948	Sterimol/B1: 3.28537	Sterimol/B2: 3.69981	Sterimol/B3: 3.70213
Sterimol/B4: 7.32425	Sterimol/L: 19.2132

Surface and Volume Properties
Accessible surface: 639.034	Positive charged surface: 393.36	Negative charged surface: 245.674	Volume: 351.625
Hydrophobic surface: 555.231	Hydrophilic surface: 83.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.